smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1cccc(C(=O)NCCCCCC(=O)NCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])c1 ZINC000003941840 561689432 /nfs/dbraw/zinc/68/94/32/561689432.db2.gz VJNVVAPKDPLESC-LJAQVGFWSA-O 1 0 684.822 2.278 1 5 KEBFRO NC(=[NH2+])N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000027305442 561849596 /nfs/dbraw/zinc/84/95/96/561849596.db2.gz PPTPVPGZBMZYPA-YADARESESA-N 1 0 538.630 2.359 1 5 KEBFRO NC(=[NH2+])N1CCC[C@H](CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1 ZINC000027305447 561849590 /nfs/dbraw/zinc/84/95/90/561849590.db2.gz PPTPVPGZBMZYPA-NTKDMRAZSA-N 1 0 538.630 2.359 1 5 KEBFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1 ZINC000027328830 561854282 /nfs/dbraw/zinc/85/42/82/561854282.db2.gz VWAPFQCSFJNUJM-YTCPBCGMSA-N 1 0 734.861 2.440 1 5 KEBFRO CCOC(=O)C1CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027562854 561871038 /nfs/dbraw/zinc/87/10/38/561871038.db2.gz KDLIJZLPUSNICY-DEOSSOPVSA-N 1 0 527.622 2.357 1 5 KEBFRO CCOC(=O)C1CC[NH+](CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027562857 561871177 /nfs/dbraw/zinc/87/11/77/561871177.db2.gz KDLIJZLPUSNICY-XMMPIXPASA-N 1 0 527.622 2.357 1 5 KEBFRO CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(C(=O)OCCO)(c3ccccc3)CC2)=C(C)N1 ZINC000027621954 561872602 /nfs/dbraw/zinc/87/26/02/561872602.db2.gz OSZRVROELVKVLK-MUUNZHRXSA-N 1 0 605.692 2.391 1 5 KEBFRO CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(C(=O)OCCO)(c3ccccc3)CC2)=C(C)N1 ZINC000027621960 561872616 /nfs/dbraw/zinc/87/26/16/561872616.db2.gz OSZRVROELVKVLK-NDEPHWFRSA-N 1 0 605.692 2.391 1 5 KEBFRO CCC[N+]12CC[N+](CCc3cc4c5c(cccc5c3)N(CC3=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]3C)S4(=O)=O)(CC1)CC2 ZINC000027738053 561882158 /nfs/dbraw/zinc/88/21/58/561882158.db2.gz UWPCZSSBDASOTK-FJRKQDPPSA-O 1 0 610.777 2.158 1 5 KEBFRO CCC[N+]12CC[N+](CCc3ccc4c5c(cccc53)N(CC3=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]3C)S4(=O)=O)(CC1)CC2 ZINC000027743936 561882816 /nfs/dbraw/zinc/88/28/16/561882816.db2.gz WUOBIEJQYMYYCB-FJRKQDPPSA-O 1 0 610.777 2.158 1 5 KEBFRO CC(C)[C@H](NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2[N@@H+](C)C1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000028655475 561946510 /nfs/dbraw/zinc/94/65/10/561946510.db2.gz YAIUMCIHPDHOIT-DEMDXTDYSA-N 1 0 655.756 2.290 1 5 KEBFRO CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2[N@@H+](C)C1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000028655479 561946521 /nfs/dbraw/zinc/94/65/21/561946521.db2.gz YAIUMCIHPDHOIT-JXSIFGCMSA-N 1 0 655.756 2.290 1 5 KEBFRO C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(cccc3OS(C)(=O)=O)C[C@H]21 ZINC000028949867 561981142 /nfs/dbraw/zinc/98/11/42/561981142.db2.gz IUODROSXFMPOIL-YOSAUDMPSA-N 1 0 528.631 2.317 1 5 KEBFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4S(C)(=O)=O)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950397 561981391 /nfs/dbraw/zinc/98/13/91/561981391.db2.gz UAIKZGHSLDSXHH-YOSAUDMPSA-N 1 0 542.658 2.391 1 5 KEBFRO [NH3+][C@@H](CC(=O)N1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F ZINC000040934049 562084696 /nfs/dbraw/zinc/08/46/96/562084696.db2.gz HVXDDLIHCLDWHY-OAHLLOKOSA-N 1 0 500.499 2.195 1 5 KEBFRO C[NH+](C)[C@@H]1CCN(C(=O)[C@]2(O)Cn3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)C[C@H]2O)C(=O)NC5=O)C1 ZINC000043022706 562644989 /nfs/dbraw/zinc/64/49/89/562644989.db2.gz LHYZJPGCHNNXRH-ODMYBACJSA-N 1 0 551.603 2.054 1 5 KEBFRO C[NH+](C)[C@H]1CCN(C(=O)[C@]2(O)Cn3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)C[C@H]2O)C(=O)NC5=O)C1 ZINC000043022708 562644960 /nfs/dbraw/zinc/64/49/60/562644960.db2.gz LHYZJPGCHNNXRH-USXGOFQPSA-N 1 0 551.603 2.054 1 5 KEBFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](C)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000043335424 562647915 /nfs/dbraw/zinc/64/79/15/562647915.db2.gz SQSFYEHAIKKKBD-HWACVSFDSA-O 1 0 515.610 2.096 1 5 KEBFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](C)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12 ZINC000043352320 562647921 /nfs/dbraw/zinc/64/79/21/562647921.db2.gz WVQNTCGDBTVYOL-SSDKGTJHSA-O 1 0 529.637 2.342 1 5 KEBFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCCO)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12 ZINC000043845801 562651013 /nfs/dbraw/zinc/65/10/13/562651013.db2.gz BSFBCDXGGODDRD-VKTGKGAWSA-O 1 0 573.690 2.094 1 5 KEBFRO CC[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)[O-])N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3-4)(CC1)CC2 ZINC000043860611 562651032 /nfs/dbraw/zinc/65/10/32/562651032.db2.gz IXJJAKKKJQPTFJ-XNGAFNEISA-O 1 0 529.637 2.486 1 5 KEBFRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])C(N)=O ZINC000071331459 562719274 /nfs/dbraw/zinc/71/92/74/562719274.db2.gz RJUNBVPYADKCRU-PMACEKPBSA-N 1 0 526.619 2.374 1 5 KEBFRO COc1cc(CN2CCN(C(=O)C[C@H]([NH3+])Cc3cc(F)c(F)cc3F)CC2=O)c([N+](=O)[O-])cc1OC ZINC000071340256 562719667 /nfs/dbraw/zinc/71/96/67/562719667.db2.gz ZPBOYWABSQPHMH-OAHLLOKOSA-N 1 0 510.469 2.160 1 5 KEBFRO NC(=O)[C@H](Cc1c2ccccc2[nH]c1Sc1ncccc1[N+](=O)[O-])N1C(=O)N[C@@H](CCCC[NH3+])C1=O ZINC000071341415 562719955 /nfs/dbraw/zinc/71/99/55/562719955.db2.gz OLEISPLKJJBINP-WMZOPIPTSA-N 1 0 511.564 2.068 1 5 KEBFRO Cc1cccc2nc3cccc(C(=O)NCCC[N@@H+](C)CCCNc4n[n+]([O-])c5ccccc5[n+]4[O-])c3nc12 ZINC000100928672 562808539 /nfs/dbraw/zinc/80/85/39/562808539.db2.gz SKWKMSWTRWUAGT-UHFFFAOYSA-N 1 0 526.601 2.460 1 5 KEBFRO C[N@H+](CCCNC(=O)c1cccc2nc3ccccc3nc21)CCCNc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000100930308 562808541 /nfs/dbraw/zinc/80/85/41/562808541.db2.gz ABBOYNNIYCUFHP-UHFFFAOYSA-N 1 0 512.574 2.152 1 5 KEBFRO COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000139422625 562832470 /nfs/dbraw/zinc/83/24/70/562832470.db2.gz OJDJHJLIFYVABJ-OTLGMJNYSA-N 1 0 526.502 2.064 1 5 KEBFRO COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc([N+](=O)[O-])c1)N(C)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000139422741 562832495 /nfs/dbraw/zinc/83/24/95/562832495.db2.gz OJDJHJLIFYVABJ-YQXZIBMNSA-N 1 0 526.502 2.064 1 5 KEBFRO C[NH2+][C@H]1CO[C@@H](OC[C@H]2O[C@@H](n3c4ccccc4c4c5c(c6c7ccccc7[nH]c6c43)C(=O)N(C)C5=O)[C@H](O)[C@@H](O)[C@@H]2OC)C[C@@H]1O ZINC000160501224 562849041 /nfs/dbraw/zinc/84/90/41/562849041.db2.gz WMXBPIZAQBGEPB-RXBINXNASA-N 1 0 644.681 2.001 1 5 KEBFRO C[NH2+][C@H]1CO[C@@H](OC[C@H]2O[C@@H](n3c4c5[nH]c6ccccc6c5c5c(c4c4cccc(Cl)c43)C(=O)NC5=O)[C@H](O)[C@@H](O)[C@@H]2OC)C[C@@H]1O ZINC000474602224 562905169 /nfs/dbraw/zinc/90/51/69/562905169.db2.gz ATEGCFWPRAJCNX-NVCNUFFYSA-N 1 0 665.099 2.312 1 5 KEBFRO