smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1 ZINC000003830404 194361823 /nfs/dbraw/zinc/36/18/23/194361823.db2.gz UOCJDOLVGGIYIQ-PBFPGSCMSA-N 0 1 462.513 0.041 40 0 investigational JCABMN [NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc(O)cc1 ZINC000003830404 194361820 /nfs/dbraw/zinc/36/18/20/194361820.db2.gz UOCJDOLVGGIYIQ-PBFPGSCMSA-N 0 1 462.513 0.041 40 0 investigational JCABMN CCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc1)c2=O ZINC000004257547 520766314 /nfs/dbraw/zinc/76/63/14/520766314.db2.gz PHTZWFITMNFQCB-JHVSNHCVSA-N 0 1 460.435 0.743 40 0 JCABMN CCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc1)c2=O ZINC000004257548 520766438 /nfs/dbraw/zinc/76/64/38/520766438.db2.gz PHTZWFITMNFQCB-GWASBTCASA-N 0 1 460.435 0.743 40 0 JCABMN CCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000004257549 520765774 /nfs/dbraw/zinc/76/57/74/520765774.db2.gz PHTZWFITMNFQCB-GEFFGTOZSA-N 0 1 460.435 0.743 40 0 JCABMN CCOc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000004257552 520766605 /nfs/dbraw/zinc/76/66/05/520766605.db2.gz PHTZWFITMNFQCB-CJBTUOLMSA-N 0 1 460.435 0.743 40 0 JCABMN CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(ncnc3N)[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004824169 554482622 /nfs/dbraw/zinc/48/26/22/554482622.db2.gz RHIGIIBGFLCJOM-ACDVHTNFSA-N 0 1 497.486 0.110 40 0 JCABMN CC(=O)OC[C@@H]1O[C@@H](Sc2nc3c(ncnc3N)[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004824170 554482578 /nfs/dbraw/zinc/48/25/78/554482578.db2.gz RHIGIIBGFLCJOM-VZUYIZPNSA-N 0 1 497.486 0.110 40 0 JCABMN CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(ncnc3N)[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004824171 554482627 /nfs/dbraw/zinc/48/26/27/554482627.db2.gz RHIGIIBGFLCJOM-FJBDOQBJSA-N 0 1 497.486 0.110 40 0 JCABMN CC(=O)OC[C@@H]1O[C@@H](Sc2nc3c(ncnc3N)[nH]2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004824174 194401094 /nfs/dbraw/zinc/40/10/94/194401094.db2.gz RHIGIIBGFLCJOM-GQCKSHLBSA-N 0 1 497.486 0.110 40 0 JCABMN O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(NNc2ccccc2)c1NNc1ccccc1 ZINC000004897403 527436168 /nfs/dbraw/zinc/43/61/68/527436168.db2.gz GGTHPPLAVIJDAZ-MCNSXXNHSA-N 0 1 456.459 0.026 40 0 JCABMN O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(NNc2ccccc2)c1NNc1ccccc1 ZINC000004897404 527434374 /nfs/dbraw/zinc/43/43/74/527434374.db2.gz GGTHPPLAVIJDAZ-CNVJLJKISA-N 0 1 456.459 0.026 40 0 JCABMN O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(NNc2ccccc2)c1NNc1ccccc1 ZINC000004897405 527436583 /nfs/dbraw/zinc/43/65/83/527436583.db2.gz GGTHPPLAVIJDAZ-FORWCCJISA-N 0 1 456.459 0.026 40 0 JCABMN O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(NNc2ccccc2)c1NNc1ccccc1 ZINC000004897406 527434475 /nfs/dbraw/zinc/43/44/75/527434475.db2.gz GGTHPPLAVIJDAZ-DZIWXPPMSA-N 0 1 456.459 0.026 40 0 JCABMN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004994330 554484759 /nfs/dbraw/zinc/48/47/59/554484759.db2.gz SEEYXQVYXYGHNF-MBJXGIAVSA-N 0 1 492.692 0.556 40 0 JCABMN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004994331 554484778 /nfs/dbraw/zinc/48/47/78/554484778.db2.gz SEEYXQVYXYGHNF-QSLWVIQJSA-N 0 1 492.692 0.556 40 0 JCABMN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004994332 554484796 /nfs/dbraw/zinc/48/47/96/554484796.db2.gz SEEYXQVYXYGHNF-XVIXHAIJSA-N 0 1 492.692 0.556 40 0 JCABMN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004994334 554484764 /nfs/dbraw/zinc/48/47/64/554484764.db2.gz SEEYXQVYXYGHNF-ODXJTPSBSA-N 0 1 492.692 0.556 40 0 JCABMN CC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O ZINC000005554010 519753413 /nfs/dbraw/zinc/75/34/13/519753413.db2.gz YDBQIRZWETXZEU-IQDSPRDJSA-N 0 1 488.379 0.224 40 0 JCABMN CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O ZINC000005554012 519753605 /nfs/dbraw/zinc/75/36/05/519753605.db2.gz YDBQIRZWETXZEU-LRQBHLAOSA-N 0 1 488.379 0.224 40 0 JCABMN CC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@@H]1OC(C)=O ZINC000005554015 519753625 /nfs/dbraw/zinc/75/36/25/519753625.db2.gz YDBQIRZWETXZEU-DZJQYVJYSA-N 0 1 488.379 0.224 40 0 JCABMN CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@@H]1OC(C)=O ZINC000005554018 519753383 /nfs/dbraw/zinc/75/33/83/519753383.db2.gz YDBQIRZWETXZEU-NGOBNIPXSA-N 0 1 488.379 0.224 40 0 JCABMN COc1ccc(C=NN2CN([C@@H](C)C(=O)[O-])P(N(CCO)CCO)[NH+]=C2N)cc1OC ZINC000005618925 554492407 /nfs/dbraw/zinc/49/24/07/554492407.db2.gz JTAMQRCOGMZAPN-ZMGDOUPYSA-N 0 1 456.440 0.124 40 0 JCABMN COc1ccc(C=NN2CN([C@@H](CC(N)=O)C(=O)[O-])P(Nc3ncccn3)[NH+]=C2N)cc1OC ZINC000005663392 554492634 /nfs/dbraw/zinc/49/26/34/554492634.db2.gz OUXRYEGHFLCGKY-JKFVLOHPSA-N 0 1 489.433 0.595 40 0 JCABMN COc1ccccc1N1CCN(C(=O)[C@H]2C[N@H+]3CC[C@@H]2C[C@@H]3Cn2cc(CCO)nn2)CC1 ZINC000008254010 554564281 /nfs/dbraw/zinc/56/42/81/554564281.db2.gz UWGGMYSCGZPYDB-NRSPTQNISA-N 0 1 454.575 0.881 40 0 biogenic,in-vitro JCABMN COc1ccccc1N1CCN(C(=O)[C@H]2C[N@H+]3CC[C@H]2C[C@@H]3Cn2cc(CCO)nn2)CC1 ZINC000008254012 569589111 /nfs/dbraw/zinc/58/91/11/569589111.db2.gz UWGGMYSCGZPYDB-TYPHKJRUSA-N 0 1 454.575 0.881 40 0 biogenic,in-vitro JCABMN CC1=[NH+]N(CC(=O)[O-])c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1 ZINC000010371382 555699736 /nfs/dbraw/zinc/69/97/36/555699736.db2.gz XYLXKZVMGIVILL-UHFFFAOYSA-N 0 1 461.276 0.988 40 0 JCABMN CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN ZINC000015721902 555956262 /nfs/dbraw/zinc/95/62/62/555956262.db2.gz HMDAMIKXQMWHJM-PMACEKPBSA-N 0 1 454.527 0.079 40 0 JCABMN COc1cc(/C=c2/[nH]c(=O)/c(=C\c3ccc(OC(C)=O)c(OC)c3)[nH]c2=O)ccc1OC(C)=O ZINC000016321837 522010876 /nfs/dbraw/zinc/01/08/76/522010876.db2.gz CRVKBJCDNVVLCT-BEQMOXJMSA-N 0 1 466.446 0.589 40 0 JCABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000019818662 556386704 /nfs/dbraw/zinc/38/67/04/556386704.db2.gz ZLCVJIHFVMBUBN-KRWDZBQOSA-N 0 1 455.481 0.999 40 0 JCABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000019818664 556386695 /nfs/dbraw/zinc/38/66/95/556386695.db2.gz ZLCVJIHFVMBUBN-QGZVFWFLSA-N 0 1 455.481 0.999 40 0 JCABMN CCN1CCN([C@@H](c2nnnn2CCOC)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000019973363 555575952 /nfs/dbraw/zinc/57/59/52/555575952.db2.gz BZZSKMGSLXVLSO-HXUWFJFHSA-N 0 1 457.535 0.905 40 0 JCABMN CCN1CCN([C@H](c2nnnn2CCOC)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000019973364 555575893 /nfs/dbraw/zinc/57/58/93/555575893.db2.gz BZZSKMGSLXVLSO-FQEVSTJZSA-N 0 1 457.535 0.905 40 0 JCABMN CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1 ZINC000020454212 521961557 /nfs/dbraw/zinc/96/15/57/521961557.db2.gz HWZHVEWSCXMSRV-CQSZACIVSA-N 0 1 468.561 0.734 40 0 JCABMN CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1 ZINC000020454214 521960211 /nfs/dbraw/zinc/96/02/11/521960211.db2.gz HWZHVEWSCXMSRV-AWEZNQCLSA-N 0 1 468.561 0.734 40 0 JCABMN COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccc2)cc1 ZINC000020465782 525064229 /nfs/dbraw/zinc/06/42/29/525064229.db2.gz LCWJSBGVPNCPSC-CLAROIROSA-N 0 1 450.557 0.637 40 0 biogenic,in-vitro JCABMN COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[N@@H+](C)CCc2ccccc2)cc1 ZINC000020465782 525064219 /nfs/dbraw/zinc/06/42/19/525064219.db2.gz LCWJSBGVPNCPSC-CLAROIROSA-N 0 1 450.557 0.637 40 0 biogenic,in-vitro JCABMN CN(CCc1ccccn1)[C@H]1[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H](CO)[C@H]1O ZINC000020465878 522964208 /nfs/dbraw/zinc/96/42/08/522964208.db2.gz YKGGAUSRPARDGZ-FUMNGEBKSA-N 0 1 455.964 0.677 40 0 biogenic,in-vitro JCABMN COc1cc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccn2)cc(OC)c1 ZINC000020465906 522696785 /nfs/dbraw/zinc/69/67/85/522696785.db2.gz KFNVWJMDFUGDKB-CLAROIROSA-N 0 1 460.531 0.884 40 0 biogenic,in-vitro JCABMN CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 ZINC000020492482 521958173 /nfs/dbraw/zinc/95/81/73/521958173.db2.gz HVDXJAQVGYKJKI-UHFFFAOYSA-N 0 1 468.561 0.734 40 0 JCABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(Br)cc2)CC1 ZINC000020676897 195201870 /nfs/dbraw/zinc/20/18/70/195201870.db2.gz FUMVTJCZJGCMRR-KRWDZBQOSA-N 0 1 466.380 0.742 40 0 JCABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(Br)cc2)CC1 ZINC000020676902 195201884 /nfs/dbraw/zinc/20/18/84/195201884.db2.gz FUMVTJCZJGCMRR-QGZVFWFLSA-N 0 1 466.380 0.742 40 0 JCABMN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(CC)CC2)cc1 ZINC000022609847 521500780 /nfs/dbraw/zinc/50/07/80/521500780.db2.gz WNYCAYYYRVTKFC-IBGZPJMESA-N 0 1 459.547 0.156 40 0 JCABMN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(CC)CC2)cc1 ZINC000022609851 521499008 /nfs/dbraw/zinc/49/90/08/521499008.db2.gz WNYCAYYYRVTKFC-LJQANCHMSA-N 0 1 459.547 0.156 40 0 JCABMN CN1[C@@H]2CCN(Cc3ncc[nH]3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCN(c2ccccn2)CC1 ZINC000022923240 555976215 /nfs/dbraw/zinc/97/62/15/555976215.db2.gz FWUOXXWMAKFPLM-YYDVJCTNSA-N 0 1 466.590 0.307 40 0 biogenic,in-vitro JCABMN CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(C(=O)[O-])cc3)[N@H+]2C)CC1 ZINC000022923512 555976147 /nfs/dbraw/zinc/97/61/47/555976147.db2.gz PFTORGDIYVYOPK-VWPQPMDRSA-N 0 1 457.575 0.312 40 0 biogenic,in-vitro JCABMN CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(Br)[nH]c3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000039322702 569809349 /nfs/dbraw/zinc/80/93/49/569809349.db2.gz AFYPUYTWISKOLG-SDBHATRESA-N 0 1 473.236 0.206 40 0 in-vitro JCABMN COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000040874044 563151870 /nfs/dbraw/zinc/15/18/70/563151870.db2.gz XXKIWCKZQFBXIR-SXFAUFNYSA-N 0 1 460.391 0.231 40 0 biogenic,in-vivo JCABMN COC(=O)[C@H]1O[C@@H](Oc2cc(=O)c3c(O)cc(-c4ccc(O)cc4)oc-3c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000040874044 563151868 /nfs/dbraw/zinc/15/18/68/563151868.db2.gz XXKIWCKZQFBXIR-SXFAUFNYSA-N 0 1 460.391 0.231 40 0 biogenic,in-vivo JCABMN Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3ccc(S(C)(=O)=O)cc3)[C@@H]2O)cc1 ZINC000077264793 560046407 /nfs/dbraw/zinc/04/64/07/560046407.db2.gz VKEGBOMQPFOGNA-AQNXPRMDSA-N 0 1 454.570 0.595 40 0 biogenic,in-vitro JCABMN COc1ccc(C(=O)C2=C(O)C(=O)OC2[C@H]2OC(=O)C(O)=C2C(=O)c2ccc(OC)cc2)cc1 ZINC000104247049 569844029 /nfs/dbraw/zinc/84/40/29/569844029.db2.gz ITYBJTAEYLYUID-KFVVBQDRSA-N 0 1 466.398 0.991 40 0 JCABMN COc1ccc(C(=O)C2=C(O)C(=O)OC2[C@H]2OC(=O)C(O)=C2C(=O)c2ccc(OC)cc2)cc1 ZINC000104247056 569844035 /nfs/dbraw/zinc/84/40/35/569844035.db2.gz ITYBJTAEYLYUID-DJDZNOHASA-N 0 1 466.398 0.991 40 0 JCABMN Cc1nnc(SCCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)[nH]1 ZINC000222793718 569891184 /nfs/dbraw/zinc/89/11/84/569891184.db2.gz DIKBLWJHCRWGER-UHFFFAOYSA-N 0 1 455.562 0.730 40 0 JCABMN COCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nnc(C)[nH]2)c(Cl)c1 ZINC000222834918 569892216 /nfs/dbraw/zinc/89/22/16/569892216.db2.gz KRBMSZMYFXTNJL-UHFFFAOYSA-N 0 1 463.969 0.979 40 0 JCABMN O=C(COc1ccc(-n2cccn2)nn1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 ZINC000224327334 569940767 /nfs/dbraw/zinc/94/07/67/569940767.db2.gz OEIOQUVLYIBBHJ-UHFFFAOYSA-N 0 1 451.491 0.017 40 0 JCABMN O=C(COc1ccc(-n2cccn2)nn1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 ZINC000224334625 569941018 /nfs/dbraw/zinc/94/10/18/569941018.db2.gz AXAFYPGUMVSBQV-UHFFFAOYSA-N 0 1 451.491 0.017 40 0 JCABMN CC(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)s1 ZINC000224347317 569941432 /nfs/dbraw/zinc/94/14/32/569941432.db2.gz VDWYIQDKJWKQQZ-UHFFFAOYSA-N 0 1 475.574 0.638 40 0 JCABMN Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4cnccc4C(F)(F)F)[C@@H](O)[C@H]3O2)cn1 ZINC000225517169 560042257 /nfs/dbraw/zinc/04/22/57/560042257.db2.gz UIPOTWAHHFSCLF-UZKILMIQSA-N 0 1 469.464 0.916 40 0 biogenic,in-vitro JCABMN Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1 ZINC000225520096 560042273 /nfs/dbraw/zinc/04/22/73/560042273.db2.gz DRYIZTKYHUHIHO-AVQZXHFCSA-N 0 1 469.464 0.916 40 0 biogenic,in-vitro JCABMN COc1ccc(C2=CC(=O)O[C@H]2Cc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000238758957 560040591 /nfs/dbraw/zinc/04/05/91/560040591.db2.gz IOVBNDMOPKKFCH-SVBUQHLSSA-N 0 1 474.462 0.131 40 0 biogenic,in-vitro JCABMN COc1ccc(C2=CC(=O)O[C@@H]2Cc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000252488308 560041278 /nfs/dbraw/zinc/04/12/78/560041278.db2.gz IOVBNDMOPKKFCH-ZAUXWKBESA-N 0 1 474.462 0.131 40 0 biogenic,in-vitro JCABMN O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2ccccc2C(=O)N2CCN(C3CCOCC3)C[C@@H]12 ZINC000253396193 570095870 /nfs/dbraw/zinc/09/58/70/570095870.db2.gz DHJUCNOFAGTERD-XHRGMSINSA-N 0 1 473.570 0.799 40 0 JCABMN O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2ccccc2C(=O)N2CCN(Cc3cnc[nH]3)C[C@@H]12 ZINC000253398792 570096231 /nfs/dbraw/zinc/09/62/31/570096231.db2.gz HNCLOKCIURCQAR-WCCBULMPSA-N 0 1 469.542 0.544 40 0 JCABMN O=S1(=O)NC[C@H](O)CN(CCc2ccccc2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000253399558 570096387 /nfs/dbraw/zinc/09/63/87/570096387.db2.gz JRLUIBNIQXTRRT-JCUDRXCFSA-N 0 1 476.595 0.765 40 0 JCABMN CS(=O)(=O)NCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 ZINC000257200398 570107861 /nfs/dbraw/zinc/10/78/61/570107861.db2.gz ADCWVEWWHGMVJM-SCPDWHHUSA-N 0 1 477.558 0.799 40 0 JCABMN Cc1nc2ccc(CCC(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)cc2[nH]1 ZINC000257210150 570111107 /nfs/dbraw/zinc/11/11/07/570111107.db2.gz BTKCKLASBNVNIL-UUOWRZLLSA-N 0 1 479.541 0.776 40 0 JCABMN Cn1c2c(ncn2[C@H]2CN(C(=O)CCCc3nc4ccc(Cl)cc4[nH]3)C[C@@H]2O)c(=O)n(C)c1=O ZINC000257212996 570112055 /nfs/dbraw/zinc/11/20/55/570112055.db2.gz CFTQOOGUWPENJK-HOTGVXAUSA-N 0 1 485.932 0.731 40 0 JCABMN Cc1ccc2nc(CCC(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)[nH]c2c1 ZINC000257221435 570114406 /nfs/dbraw/zinc/11/44/06/570114406.db2.gz DOZWZQYOISPLDM-XDHUDOTRSA-N 0 1 479.541 0.776 40 0 JCABMN CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000257226234 570115974 /nfs/dbraw/zinc/11/59/74/570115974.db2.gz FJSQVYKOAQTVRS-HMXCVIKNSA-N 0 1 479.574 0.745 40 0 JCABMN Cc1ccc2nc(COCC(=O)N3C[C@@H](n4cnc5c4nc(N)nc5N)[C@](C)(O)C[C@H](O)C3)[nH]c2c1 ZINC000257228807 570116750 /nfs/dbraw/zinc/11/67/50/570116750.db2.gz FVIRAXDVBSHTMR-IBRHDDFTSA-N 0 1 495.544 0.278 40 0 JCABMN CC(=O)N1CCN(C[C@]2(O)CCN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)C2)CC1 ZINC000257236087 570118846 /nfs/dbraw/zinc/11/88/46/570118846.db2.gz HASIXZHSLLAMMJ-HSZRJFAPSA-N 0 1 480.009 0.716 40 0 JCABMN CC(=O)N1CCN(C[C@@]2(O)CCN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)C2)CC1 ZINC000257236088 570118862 /nfs/dbraw/zinc/11/88/62/570118862.db2.gz HASIXZHSLLAMMJ-QHCPKHFHSA-N 0 1 480.009 0.716 40 0 JCABMN Cc1nc2ccc(CCC(=O)N3C[C@@H](n4cnc5c4nc(N)nc5N)[C@](C)(O)C[C@H](O)C3)cc2[nH]1 ZINC000257238046 570119445 /nfs/dbraw/zinc/11/94/45/570119445.db2.gz HJIZCPVQBFRDKY-DJKDLEHESA-N 0 1 479.545 0.694 40 0 JCABMN Cc1ccc2nc(COCC(=O)N3C[C@H](O)C[C@](C)(O)[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)[nH]c2c1 ZINC000257243733 570121168 /nfs/dbraw/zinc/12/11/68/570121168.db2.gz IIHNXFMFGCGCON-TWWFPWMWSA-N 0 1 471.514 0.544 40 0 JCABMN Cc1ccc2nc(COCC(=O)N3CC[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)[nH]c2c1 ZINC000257246817 570122203 /nfs/dbraw/zinc/12/22/03/570122203.db2.gz IVYIFHGIRHMYDS-XDHUDOTRSA-N 0 1 495.540 0.360 40 0 JCABMN Cc1ccc2nc(COCC(=O)N3C[C@@H](n4cnc5c4ncnc5N)[C@](C)(O)C[C@H](O)C3)[nH]c2c1 ZINC000257247258 570122404 /nfs/dbraw/zinc/12/24/04/570122404.db2.gz IYECTJXLLWAWMZ-DJKDLEHESA-N 0 1 480.529 0.695 40 0 JCABMN Cc1ccc2nc(COCC(=O)N3C[C@H](O)C[C@](C)(O)[C@@H](n4cnc5c4ncnc5N)C3)[nH]c2c1 ZINC000257247259 570122369 /nfs/dbraw/zinc/12/23/69/570122369.db2.gz IYECTJXLLWAWMZ-UYFSRDTQSA-N 0 1 480.529 0.695 40 0 JCABMN Cc1ccc2nc(COCC(=O)N3CC[C@@H](n4cnc5c4nc(N)nc5N)[C@](C)(O)C3)[nH]c2c1 ZINC000257259175 570125932 /nfs/dbraw/zinc/12/59/32/570125932.db2.gz KXEWJABXKJFPGQ-IVZQSRNASA-N 0 1 465.518 0.917 40 0 JCABMN Cc1nc2ccc(CCC(=O)N3C[C@H](O)C[C@](C)(O)[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)cc2[nH]1 ZINC000257259484 570126179 /nfs/dbraw/zinc/12/61/79/570126179.db2.gz KYPVEBIBTDVITA-ICPLQIHGSA-N 0 1 455.515 0.960 40 0 JCABMN CN(C(=O)c1ccc(N2CCN(C)CC2)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c2ncnc3N)[C@H](O)C1 ZINC000257263202 570127409 /nfs/dbraw/zinc/12/74/09/570127409.db2.gz LOWFJWYSYHORDO-WZOHSFFVSA-N 0 1 494.600 0.577 40 0 JCABMN Cc1cn([C@H]2CN(C(=O)CCCN3Cc4ccccc4C3)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O ZINC000257264438 570127772 /nfs/dbraw/zinc/12/77/72/570127772.db2.gz LUJRYGKKXPEEAO-NMMYMHLASA-N 0 1 456.543 0.939 40 0 JCABMN Cc1ccc2nc(CCC(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)[nH]c2c1 ZINC000257265405 570128048 /nfs/dbraw/zinc/12/80/48/570128048.db2.gz LYNNNPVAZDXXRK-MZNJEOGPSA-N 0 1 479.541 0.776 40 0 JCABMN Cc1ccc2nc(CCC(=O)N3C[C@@H](n4cnc5c4nc(N)nc5N)[C@](C)(O)C[C@H](O)C3)[nH]c2c1 ZINC000257268251 570128989 /nfs/dbraw/zinc/12/89/89/570128989.db2.gz MKVRJMCWMUEJQF-IBRHDDFTSA-N 0 1 479.545 0.694 40 0 JCABMN Cc1ccc2nc(CCC(=O)N3C[C@H](O)C[C@](C)(O)[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)[nH]c2c1 ZINC000257269011 570129315 /nfs/dbraw/zinc/12/93/15/570129315.db2.gz MOEYFCPJKQNRSC-TWWFPWMWSA-N 0 1 455.515 0.960 40 0 JCABMN Cn1c2c(ncn2[C@H]2CN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@@H]2O)c(=O)n(C)c1=O ZINC000257279968 570132749 /nfs/dbraw/zinc/13/27/49/570132749.db2.gz OIXZZJMDDABWJA-GJZGRUSLSA-N 0 1 471.905 0.340 40 0 JCABMN Cc1nc2ccc(CCC(=O)N3CC[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)cc2[nH]1 ZINC000257290839 570135867 /nfs/dbraw/zinc/13/58/67/570135867.db2.gz QENKMGASOFNFLV-HOYKHHGWSA-N 0 1 479.541 0.776 40 0 JCABMN CN1CCN(c2ccc(C(=O)N3CC[C@H](O)[C@@H](n4cnc5c4ncnc5N)CC3)cc2)CC1 ZINC000257293063 570136365 /nfs/dbraw/zinc/13/63/65/570136365.db2.gz QNYQTXNGKNASKG-OALUTQOASA-N 0 1 450.547 0.999 40 0 JCABMN Cc1cc2nc(CCC(=O)N3C[C@H](O)[C@@H](n4cnc5c4n(C)c(=O)n(C)c5=O)C3)[nH]c2c(C)c1 ZINC000257298212 570137888 /nfs/dbraw/zinc/13/78/88/570137888.db2.gz RKQWFUNYYBHBKZ-HOTGVXAUSA-N 0 1 465.514 0.304 40 0 JCABMN CC(=O)N1CCC2(CC1)C/C=C/C[C@H]1CN(C(=O)CN3CCCC3)CC[C@H]1NC(=O)CNC2=O ZINC000257309736 570141266 /nfs/dbraw/zinc/14/12/66/570141266.db2.gz UCFCZYSYAIMIHY-XUDYVMCWSA-N 0 1 473.618 0.510 40 0 JCABMN O=C(NC[C@]1(O)CCN(Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O)c1cnc[nH]1 ZINC000257315210 570143110 /nfs/dbraw/zinc/14/31/10/570143110.db2.gz VAKCDHYFDVKTMS-ZJSXRUAMSA-N 0 1 471.558 0.529 40 0 JCABMN O=C(COc1ccc(CN2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)cc1)N1CCOCC1 ZINC000257317394 570143637 /nfs/dbraw/zinc/14/36/37/570143637.db2.gz VJOTVQGHQCDHFF-NFBKMPQASA-N 0 1 490.582 0.108 40 0 JCABMN O=C(COc1ccc(C[N@H+]2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)cc1)N1CCOCC1 ZINC000257317394 570143635 /nfs/dbraw/zinc/14/36/35/570143635.db2.gz VJOTVQGHQCDHFF-NFBKMPQASA-N 0 1 490.582 0.108 40 0 JCABMN Cn1c2c(ncn2[C@H]2CN(C(=O)CCCc3nc4ccc(F)cc4[nH]3)C[C@@H]2O)c(=O)n(C)c1=O ZINC000257334306 570148912 /nfs/dbraw/zinc/14/89/12/570148912.db2.gz YFJPEOGDRPDDGB-HOTGVXAUSA-N 0 1 469.477 0.216 40 0 JCABMN CC(C)NC(=O)N1CC[C@]2(CCn3cc(C(=O)NCCCN4CCN(C)CC4)c(=O)nc32)C1 ZINC000306130856 570178208 /nfs/dbraw/zinc/17/82/08/570178208.db2.gz JRHJVOMTHYLHCP-HSZRJFAPSA-N 0 1 459.595 0.076 40 0 JCABMN CC(C)NC(=O)N1CC[C@@]2(CCn3cc(C(=O)NCCCN4CCN(C)CC4)c(=O)nc32)C1 ZINC000306130857 570178273 /nfs/dbraw/zinc/17/82/73/570178273.db2.gz JRHJVOMTHYLHCP-QHCPKHFHSA-N 0 1 459.595 0.076 40 0 JCABMN CN(C)CC(=O)N1CCc2nc3n(c(=O)c2C1)CCC31CCN(C(=O)c2cccnc2)CC1 ZINC000306134603 570178434 /nfs/dbraw/zinc/17/84/34/570178434.db2.gz NTIJBTCCWAKVGA-UHFFFAOYSA-N 0 1 450.543 0.662 40 0 JCABMN O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)[N@H+](C1CCOCC1)C2 ZINC000514287547 1068228657 /nfs/dbraw/zinc/22/86/57/1068228657.db2.gz KFUISDRHUIKQNN-CUDVDWHUSA-N 0 1 473.570 0.846 40 0 JCABMN O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1cnc[nH]1)C2 ZINC000514287667 1068228478 /nfs/dbraw/zinc/22/84/78/1068228478.db2.gz WWBRBAOIVXAWPF-VGRNTABGSA-N 0 1 469.542 0.590 40 0 JCABMN COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c1 ZINC000575425082 1069732171 /nfs/dbraw/zinc/73/21/71/1069732171.db2.gz XMSZKOMQLZXTGY-NXEZZACHSA-N 0 1 495.790 0.634 40 0 JCABMN COc1ccc(OC)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c1 ZINC000575425093 1069731825 /nfs/dbraw/zinc/73/18/25/1069731825.db2.gz XMSZKOMQLZXTGY-UWVGGRQHSA-N 0 1 495.790 0.634 40 0 JCABMN COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c1 ZINC000575425094 1069732077 /nfs/dbraw/zinc/73/20/77/1069732077.db2.gz XMSZKOMQLZXTGY-VHSXEESVSA-N 0 1 495.790 0.634 40 0 JCABMN COc1ccc(OC)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c1 ZINC000575425095 1069731940 /nfs/dbraw/zinc/73/19/40/1069731940.db2.gz XMSZKOMQLZXTGY-ZJUUUORDSA-N 0 1 495.790 0.634 40 0 JCABMN COc1ccc(C)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C(Cl)(Cl)Cl ZINC000575425562 1069732697 /nfs/dbraw/zinc/73/26/97/1069732697.db2.gz ZUJHMDOCVXUGTK-NXEZZACHSA-N 0 1 479.791 0.934 40 0 JCABMN COc1ccc(C)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)C(Cl)(Cl)Cl ZINC000575425563 1069732782 /nfs/dbraw/zinc/73/27/82/1069732782.db2.gz ZUJHMDOCVXUGTK-UWVGGRQHSA-N 0 1 479.791 0.934 40 0 JCABMN COc1ccc(C)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)C(Cl)(Cl)Cl ZINC000575425564 1069732564 /nfs/dbraw/zinc/73/25/64/1069732564.db2.gz ZUJHMDOCVXUGTK-VHSXEESVSA-N 0 1 479.791 0.934 40 0 JCABMN COc1ccc(C)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)C(Cl)(Cl)Cl ZINC000575425565 1069732665 /nfs/dbraw/zinc/73/26/65/1069732665.db2.gz ZUJHMDOCVXUGTK-ZJUUUORDSA-N 0 1 479.791 0.934 40 0 JCABMN COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c(OC)c1 ZINC000575426416 1069733271 /nfs/dbraw/zinc/73/32/71/1069733271.db2.gz STPKBPSBRAEQMP-NXEZZACHSA-N 0 1 495.790 0.634 40 0 JCABMN COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c(OC)c1 ZINC000575426417 1069733146 /nfs/dbraw/zinc/73/31/46/1069733146.db2.gz STPKBPSBRAEQMP-UWVGGRQHSA-N 0 1 495.790 0.634 40 0 JCABMN COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c(OC)c1 ZINC000575426418 1069733305 /nfs/dbraw/zinc/73/33/05/1069733305.db2.gz STPKBPSBRAEQMP-VHSXEESVSA-N 0 1 495.790 0.634 40 0 JCABMN COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c(OC)c1 ZINC000575426419 1069733376 /nfs/dbraw/zinc/73/33/76/1069733376.db2.gz STPKBPSBRAEQMP-ZJUUUORDSA-N 0 1 495.790 0.634 40 0 JCABMN COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1 ZINC000575426493 1069733916 /nfs/dbraw/zinc/73/39/16/1069733916.db2.gz UNCFAXNMXNSTLV-GHMZBOCLSA-N 0 1 465.764 0.626 40 0 JCABMN COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1 ZINC000575426494 1069734001 /nfs/dbraw/zinc/73/40/01/1069734001.db2.gz UNCFAXNMXNSTLV-MNOVXSKESA-N 0 1 465.764 0.626 40 0 JCABMN COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1 ZINC000575426495 1069733963 /nfs/dbraw/zinc/73/39/63/1069733963.db2.gz UNCFAXNMXNSTLV-QWRGUYRKSA-N 0 1 465.764 0.626 40 0 JCABMN COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1 ZINC000575426496 1069733850 /nfs/dbraw/zinc/73/38/50/1069733850.db2.gz UNCFAXNMXNSTLV-WDEREUQCSA-N 0 1 465.764 0.626 40 0 JCABMN O=C(NC1CS(=O)(=O)C1)[C@@H]1CN(Cc2ccnc(N3CCOCC3)c2)CC12CCOCC2 ZINC000585101815 1067985471 /nfs/dbraw/zinc/98/54/71/1067985471.db2.gz CDWIFKIHDBHWNY-IBGZPJMESA-N 0 1 464.588 0.060 40 0 JCABMN O=C(NC1CS(=O)(=O)C1)[C@H]1CN(Cc2ccnc(N3CCOCC3)c2)CC12CCOCC2 ZINC000585101816 1067985559 /nfs/dbraw/zinc/98/55/59/1067985559.db2.gz CDWIFKIHDBHWNY-LJQANCHMSA-N 0 1 464.588 0.060 40 0 JCABMN O=C(NC[C@]1(O)CCN(Cc2ccc(OCCOCCO)cc2)C[C@H]1O)c1cscn1 ZINC000585269626 1067799273 /nfs/dbraw/zinc/79/92/73/1067799273.db2.gz DGIZPFTXDPTPSM-TZIWHRDSSA-N 0 1 451.545 0.259 40 0 JCABMN O=C(NC[C@]1(O)CN(Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O)c1ccccn1 ZINC000585270525 1068005392 /nfs/dbraw/zinc/00/53/92/1068005392.db2.gz LPXZCWNWCYDKRS-RDGATRHJSA-N 0 1 468.554 0.811 40 0 JCABMN O=C(NC[C@]1(O)CN(Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O)c1cscn1 ZINC000585271150 1068005560 /nfs/dbraw/zinc/00/55/60/1068005560.db2.gz RTFFXFOTGYUNQS-OFNKIYASSA-N 0 1 474.583 0.872 40 0 JCABMN COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585271802 1068005217 /nfs/dbraw/zinc/00/52/17/1068005217.db2.gz HROUKKSYPPRIHM-VXKWHMMOSA-N 0 1 462.591 0.115 40 0 JCABMN O=C(NC[C@]1(O)CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O)c1cscn1 ZINC000585272703 1068005769 /nfs/dbraw/zinc/00/57/69/1068005769.db2.gz MFEIKVXFGFEQAY-FYYLOGMGSA-N 0 1 476.599 0.582 40 0 JCABMN CCOc1cc(CN2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OCCN1CCOCC1 ZINC000585273747 1068007176 /nfs/dbraw/zinc/00/71/76/1068007176.db2.gz ROPMJWGEBLTSLZ-NJDAHSKKSA-N 0 1 451.564 0.229 40 0 JCABMN CCOc1cc(CN2C[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585274294 1067799449 /nfs/dbraw/zinc/79/94/49/1067799449.db2.gz UYZAOWUPHOIUKR-GOTSBHOMSA-N 0 1 476.618 0.506 40 0 JCABMN O=C(NC[C@]1(O)CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O)c1cscn1 ZINC000585274402 1068006620 /nfs/dbraw/zinc/00/66/20/1068006620.db2.gz VYMTZMRBIQFUNO-IRLDBZIGSA-N 0 1 462.572 0.192 40 0 JCABMN O=C(NC[C@]1(O)CN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O)c1ccccn1 ZINC000585274598 1068006065 /nfs/dbraw/zinc/00/60/65/1068006065.db2.gz YQOUIGNIGFGPKN-VWNXMTODSA-N 0 1 456.543 0.130 40 0 JCABMN COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585281795 1068007687 /nfs/dbraw/zinc/00/76/87/1068007687.db2.gz ATMCDNYDIQRUNL-RUZDIDTESA-N 0 1 477.602 0.577 40 0 JCABMN COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585281797 1068007571 /nfs/dbraw/zinc/00/75/71/1068007571.db2.gz ATMCDNYDIQRUNL-VWLOTQADSA-N 0 1 477.602 0.577 40 0 JCABMN CC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 ZINC000585282373 1068008185 /nfs/dbraw/zinc/00/81/85/1068008185.db2.gz IMHJRWIAWAFVAW-NRFANRHFSA-N 0 1 457.568 0.832 40 0 JCABMN CC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 ZINC000585282375 1068008123 /nfs/dbraw/zinc/00/81/23/1068008123.db2.gz IMHJRWIAWAFVAW-OAQYLSRUSA-N 0 1 457.568 0.832 40 0 JCABMN COCC(=O)N1CCN(C2CCN(C(C)=O)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585282669 1068008086 /nfs/dbraw/zinc/00/80/86/1068008086.db2.gz MNOPAIZXEVVMAC-JOCHJYFZSA-N 0 1 455.502 0.876 40 0 JCABMN COCC(=O)N1CCN(C2CCN(C(C)=O)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585282671 1068008160 /nfs/dbraw/zinc/00/81/60/1068008160.db2.gz MNOPAIZXEVVMAC-QFIPXVFZSA-N 0 1 455.502 0.876 40 0 JCABMN COCC(=O)N1CCN(C2CCN(C(C)=O)CC2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585283074 1068008714 /nfs/dbraw/zinc/00/87/14/1068008714.db2.gz PNFNIJVOHCITKP-JOCHJYFZSA-N 0 1 455.502 0.876 40 0 JCABMN COCC(=O)N1CCN(C2CCN(C(C)=O)CC2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585283076 1068009058 /nfs/dbraw/zinc/00/90/58/1068009058.db2.gz PNFNIJVOHCITKP-QFIPXVFZSA-N 0 1 455.502 0.876 40 0 JCABMN COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585283629 1068008981 /nfs/dbraw/zinc/00/89/81/1068008981.db2.gz SQGWOTIYGPCTHG-HSZRJFAPSA-N 0 1 485.528 0.239 40 0 JCABMN COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585283631 1068009198 /nfs/dbraw/zinc/00/91/98/1068009198.db2.gz SQGWOTIYGPCTHG-QHCPKHFHSA-N 0 1 485.528 0.239 40 0 JCABMN COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@](O)(COc2cccc(F)c2F)C1 ZINC000585288247 1068009974 /nfs/dbraw/zinc/00/99/74/1068009974.db2.gz ZJASKYXFAGXYMO-HSZRJFAPSA-N 0 1 485.528 0.239 40 0 JCABMN COCC(=O)N1CCN(CC2(O)CCN(C(C)=O)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 ZINC000585288249 1068010144 /nfs/dbraw/zinc/01/01/44/1068010144.db2.gz ZJASKYXFAGXYMO-QHCPKHFHSA-N 0 1 485.528 0.239 40 0 JCABMN O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 ZINC000604381841 1069608671 /nfs/dbraw/zinc/60/86/71/1069608671.db2.gz RFOADCMLJDPPGW-UZKILMIQSA-N 0 1 458.964 0.363 40 0 biogenic,in-vitro JCABMN O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1 ZINC000952844747 1068224446 /nfs/dbraw/zinc/22/44/46/1068224446.db2.gz TVWWYPZSKISERM-ZLJHSHKTSA-N 0 1 493.504 0.123 40 0 biogenic,in-vitro JCABMN