smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]=C(NCCN1CCOCC1)NCc1ccc(CNC(NCCN2CCOCC2)=[NH+]C)cc1 ZINC000849086514 1070665235 /nfs/dbraw/zinc/66/52/35/1070665235.db2.gz UWISIPUWCSANKZ-UHFFFAOYSA-N 2 0 474.654 -0.319 20 30 JBEDRP C[NH+]=C(NCCN1CCOCC1)NCc1cccc(CNC(NCCN2CCOCC2)=[NH+]C)c1 ZINC000849086550 1070665395 /nfs/dbraw/zinc/66/53/95/1070665395.db2.gz VTVOZQMXPZHYKC-UHFFFAOYSA-N 2 0 474.654 -0.319 20 30 JBEDRP CC(C)N(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)c1nc(N2CCOCC2)nc2c1CC[NH2+]CC2 ZINC001158882392 1069319550 /nfs/dbraw/zinc/31/95/50/1069319550.db2.gz AAQBNUQDYGUZEN-QAPCUYQASA-N 2 0 482.607 -0.551 20 30 JBEDRP N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@H]([NH3+])CN4CCC([NH3+])CC4)C3)OCC2=O)cc1 ZINC001158942549 1069321640 /nfs/dbraw/zinc/32/16/40/1069321640.db2.gz RWZZOVYMAUMZNW-NFBKMPQASA-N 2 0 456.547 -0.731 20 30 JBEDRP N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@H]([NH3+])CN4CCC([NH3+])CC4)C3)OCC2=O)cc1 ZINC001158942564 1069321286 /nfs/dbraw/zinc/32/12/86/1069321286.db2.gz RWZZOVYMAUMZNW-NZQKXSOJSA-N 2 0 456.547 -0.731 20 30 JBEDRP N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@H]([NH3+])CN4CCC([NH3+])CC4)C3)OCC2=O)cc1 ZINC001158942568 1069321521 /nfs/dbraw/zinc/32/15/21/1069321521.db2.gz RWZZOVYMAUMZNW-OFNKIYASSA-N 2 0 456.547 -0.731 20 30 JBEDRP N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@H]([NH3+])CN4CCC([NH3+])CC4)C3)OCC2=O)cc1 ZINC001158942571 1069321578 /nfs/dbraw/zinc/32/15/78/1069321578.db2.gz RWZZOVYMAUMZNW-REWPJTCUSA-N 2 0 456.547 -0.731 20 30 JBEDRP C[N@@H+]1C[C@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)OC2(CC[NH2+]CC2)C1 ZINC001158944084 1069321909 /nfs/dbraw/zinc/32/19/09/1069321909.db2.gz ZOJDRYVRHIKKAJ-BWKNWUBXSA-N 2 0 483.569 -0.028 20 30 JBEDRP C[N@@H+]1C[C@@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)OC2(CC[NH2+]CC2)C1 ZINC001158944085 1069322184 /nfs/dbraw/zinc/32/21/84/1069322184.db2.gz ZOJDRYVRHIKKAJ-OFVILXPXSA-N 2 0 483.569 -0.028 20 30 JBEDRP C[N@@H+]1C[C@H](C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)OC2(CC[NH2+]CC2)C1 ZINC001158944086 1069322312 /nfs/dbraw/zinc/32/23/12/1069322312.db2.gz ZOJDRYVRHIKKAJ-PXDATVDWSA-N 2 0 483.569 -0.028 20 30 JBEDRP C[N@@H+]1C[C@@H](C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)OC2(CC[NH2+]CC2)C1 ZINC001158944087 1069321978 /nfs/dbraw/zinc/32/19/78/1069321978.db2.gz ZOJDRYVRHIKKAJ-SQJMNOBHSA-N 2 0 483.569 -0.028 20 30 JBEDRP Cn1nnc2c1CCN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)[C@@H]2COCC[NH+]1CCCC1 ZINC001159122818 1069329475 /nfs/dbraw/zinc/32/94/75/1069329475.db2.gz ANPZKCZUAAMTGG-HLLBOEOZSA-N 2 0 456.569 -0.940 20 30 JBEDRP Cn1nnc2c1CCN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)[C@H]2COCC[NH+]1CCCC1 ZINC001159122819 1069329716 /nfs/dbraw/zinc/32/97/16/1069329716.db2.gz ANPZKCZUAAMTGG-VYDXJSESSA-N 2 0 456.569 -0.940 20 30 JBEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)C1 ZINC001159157062 1069332136 /nfs/dbraw/zinc/33/21/36/1069332136.db2.gz BDPBRIOCRBMVFB-LFDJNIOPSA-N 2 0 452.581 -0.314 20 30 JBEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N(c2nc(N3CCCC3)nc3c2C[NH2+]CC3)C2CC2)C1 ZINC001159583459 1069356624 /nfs/dbraw/zinc/35/66/24/1069356624.db2.gz WPZGWUPANVAVRX-PBHICJAKSA-N 2 0 450.565 -0.075 20 30 JBEDRP Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@@H]([NH3+])CCC[NH3+])cn2n1 ZINC001160909322 1069407172 /nfs/dbraw/zinc/40/71/72/1069407172.db2.gz RUGAVWHGCKOEHM-OALUTQOASA-N 2 0 497.604 -0.045 20 30 JBEDRP Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H]([NH3+])CCC[NH3+])cn2n1 ZINC001160909324 1069407256 /nfs/dbraw/zinc/40/72/56/1069407256.db2.gz RUGAVWHGCKOEHM-RBUKOAKNSA-N 2 0 497.604 -0.045 20 30 JBEDRP CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@H]1C[NH2+]CC12C[NH2+]C2 ZINC001160982221 1069408901 /nfs/dbraw/zinc/40/89/01/1069408901.db2.gz SPQKCMHPWPDRFC-BZSNNMDCSA-N 2 0 462.570 -0.122 20 30 JBEDRP CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@H]1C[NH2+]CC12C[NH2+]C2 ZINC001160982226 1069409095 /nfs/dbraw/zinc/40/90/95/1069409095.db2.gz SPQKCMHPWPDRFC-OKZBNKHCSA-N 2 0 462.570 -0.122 20 30 JBEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N2c3ccccc3CN(C3CC[NH2+]CC3)S2(=O)=O)C1 ZINC001161354222 1069424769 /nfs/dbraw/zinc/42/47/69/1069424769.db2.gz KEMVAONWPBALFO-CVEARBPZSA-N 2 0 458.562 -0.461 20 30 JBEDRP N#Cc1c2c(cnc1-n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1)CCCC2 ZINC001163437978 1069453790 /nfs/dbraw/zinc/45/37/90/1069453790.db2.gz ALIOLWWNILNGDB-PMACEKPBSA-N 2 0 495.588 -0.897 20 30 JBEDRP N#Cc1cc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)nc2ccccc12 ZINC001163438035 1069453770 /nfs/dbraw/zinc/45/37/70/1069453770.db2.gz CBFRMBDCKAWESO-ICSRJNTNSA-N 2 0 491.556 -0.623 20 30 JBEDRP Cc1nc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)c(Cl)cc1C#N ZINC001163438412 1069454327 /nfs/dbraw/zinc/45/43/27/1069454327.db2.gz IOOFDUMKHVURDP-IRXDYDNUSA-N 2 0 489.968 -0.814 20 30 JBEDRP N#Cc1cc2c(nc1-n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1)CCCC2 ZINC001163438486 1069455129 /nfs/dbraw/zinc/45/51/29/1069455129.db2.gz JQIXJWMREMDHAP-ICSRJNTNSA-N 2 0 495.588 -0.897 20 30 JBEDRP CC(C)c1ccc(C#N)c(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)n1 ZINC001163438532 1069455792 /nfs/dbraw/zinc/45/57/92/1069455792.db2.gz DFTGRDOPMQPGDH-HKUYNNGSSA-N 2 0 483.577 -0.653 20 30 JBEDRP N#Cc1ccc2ccnc(-n3cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c3)c2c1 ZINC001163438549 1069455608 /nfs/dbraw/zinc/45/56/08/1069455608.db2.gz FAUALOKCTHVZBE-PMACEKPBSA-N 2 0 491.556 -0.623 20 30 JBEDRP Cc1cc(Cl)nc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)c1C#N ZINC001163438919 1069456375 /nfs/dbraw/zinc/45/63/75/1069456375.db2.gz IPSXDPCZLFCMHP-HOTGVXAUSA-N 2 0 489.968 -0.814 20 30 JBEDRP N#CC1(c2ccc(-n3cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c3)nc2)CCC1 ZINC001163439163 1069457012 /nfs/dbraw/zinc/45/70/12/1069457012.db2.gz QAWHRUSLEOHNHO-OALUTQOASA-N 2 0 495.588 -0.702 20 30 JBEDRP N#CCc1cnc(-n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)c(Cl)c1 ZINC001163439580 1069457743 /nfs/dbraw/zinc/45/77/43/1069457743.db2.gz VWZVMOLRQXNKOY-IRXDYDNUSA-N 2 0 489.968 -0.928 20 30 JBEDRP N#Cc1cc(F)c(Cl)nc1-n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001163439876 1069459224 /nfs/dbraw/zinc/45/92/24/1069459224.db2.gz ZKMKXIPZRWGJTO-GJZGRUSLSA-N 2 0 493.931 -0.983 20 30 JBEDRP C[C@H](Cc1cccc(C#N)c1)n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001171202347 1068580232 /nfs/dbraw/zinc/58/02/32/1068580232.db2.gz BTRZEJVVOCDNOH-CZAAIQMYSA-N 2 0 482.589 -0.356 20 30 JBEDRP C[C@@H](Cc1cccc(C#N)c1)n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001171202348 1068580133 /nfs/dbraw/zinc/58/01/33/1068580133.db2.gz BTRZEJVVOCDNOH-NDXORKPFSA-N 2 0 482.589 -0.356 20 30 JBEDRP C[C@H](Cc1ccc(C#N)cc1)n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001172309133 1068637180 /nfs/dbraw/zinc/63/71/80/1068637180.db2.gz RJKKLVNHRTYCHZ-CZAAIQMYSA-N 2 0 482.589 -0.356 20 30 JBEDRP C[C@@H](Cc1ccc(C#N)cc1)n1cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001172309134 1068637193 /nfs/dbraw/zinc/63/71/93/1068637193.db2.gz RJKKLVNHRTYCHZ-NDXORKPFSA-N 2 0 482.589 -0.356 20 30 JBEDRP C=CCOC1CCC(n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)CC1 ZINC001173319291 1068642198 /nfs/dbraw/zinc/64/21/98/1068642198.db2.gz CZBGMHLZODXVLK-GUMHCPJTSA-N 2 0 477.610 -0.346 20 30 JBEDRP N#CCC1CCC(n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)CC1 ZINC001173332833 1068641279 /nfs/dbraw/zinc/64/12/79/1068641279.db2.gz UOXJZSROQSQEQW-FYOYPEGLSA-N 2 0 460.583 -0.387 20 30 JBEDRP CC1(C#N)CCC(n2cnc(C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)NCC(N)=O)c2)CC1 ZINC001173592500 1068647363 /nfs/dbraw/zinc/64/73/63/1068647363.db2.gz RCRUZRRSYAFFCT-RKQJOMJXSA-N 2 0 460.583 -0.387 20 30 JBEDRP C=C(C[NH+]1CCCC1)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001183079895 1068758701 /nfs/dbraw/zinc/75/87/01/1068758701.db2.gz GKWRMEXQFKPIDK-HOTGVXAUSA-N 2 0 491.549 -0.671 20 30 JBEDRP C=C(C[NH+]1CCCC1)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H]([NH3+])C(C)C)c(=O)nc1N ZINC001183079896 1068758621 /nfs/dbraw/zinc/75/86/21/1068758621.db2.gz GKWRMEXQFKPIDK-JKSUJKDBSA-N 2 0 491.549 -0.671 20 30 JBEDRP C=C(C[NH+]1CCCC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001183091259 1068758866 /nfs/dbraw/zinc/75/88/66/1068758866.db2.gz AMOVUIMRVFPTNG-UFYCRDLUSA-N 2 0 478.638 -0.131 20 30 JBEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)n2c3ncnc-3c(OCc3ccc(C[NH3+])cc3)nc2N)C1 ZINC001220120980 1069548279 /nfs/dbraw/zinc/54/82/79/1069548279.db2.gz XRNWBBZJYBWAJG-KGLIPLIRSA-N 2 0 461.504 -0.377 20 30 JBEDRP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@H]3C[NH2+]CC34C[NH2+]C4)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540148 1069562375 /nfs/dbraw/zinc/56/23/75/1069562375.db2.gz GFSKMXSKRMPWOK-UXHICEINSA-N 2 0 495.559 -0.500 20 30 JBEDRP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@H]3C[NH2+]CC34C[NH2+]C4)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540149 1069562269 /nfs/dbraw/zinc/56/22/69/1069562269.db2.gz GFSKMXSKRMPWOK-WOJBJXKFSA-N 2 0 495.559 -0.500 20 30 JBEDRP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@@H]([NH3+])CCC[NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540429 1069563361 /nfs/dbraw/zinc/56/33/61/1069563361.db2.gz QSNGLKAMBCSCAH-MOPGFXCFSA-N 2 0 471.537 -0.243 20 30 JBEDRP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)[C@H]([NH3+])CCC[NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540430 1069563378 /nfs/dbraw/zinc/56/33/78/1069563378.db2.gz QSNGLKAMBCSCAH-RTBURBONSA-N 2 0 471.537 -0.243 20 30 JBEDRP Cn1c(=O)cc(N2CCC[C@@H](NC(=O)C[NH2+]CCC[NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540535 1069563851 /nfs/dbraw/zinc/56/38/51/1069563851.db2.gz VFKDJQZOOLHHNC-LJQANCHMSA-N 2 0 471.537 -0.371 20 30 JBEDRP CS(=O)(=O)O[C@H]1C[NH2+][C@H](C(=O)N(CCC[C@H]([NH3+])C(=O)SCc2ccccc2)C(N)=[NH2+])C1 ZINC001221341883 1069586125 /nfs/dbraw/zinc/58/61/25/1069586125.db2.gz CCZXFYBZIZAODW-PMPSAXMXSA-N 3 0 471.605 -0.017 20 30 JBEDRP C=C[C@@H]1C[C@]1([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001221350943 1069588789 /nfs/dbraw/zinc/58/87/89/1069588789.db2.gz BFJOHHULWRGWIP-PRLDPXHTSA-N 2 0 450.584 -0.879 20 30 JBEDRP C#CC[C@]1(C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)CCC[NH2+]1 ZINC001221350967 1069589052 /nfs/dbraw/zinc/58/90/52/1069589052.db2.gz BNGSGWSZTYGGDQ-GSRZOBFVSA-N 2 0 476.622 -0.637 20 30 JBEDRP C=C1C[NH2+][C@](C)(C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)C1 ZINC001221352110 1069591581 /nfs/dbraw/zinc/59/15/81/1069591581.db2.gz POTCKJRNJGTWFV-ORQYLMBXSA-N 2 0 464.611 -0.475 20 30 JBEDRP Cn1c(=O)cc(N2CCC[C@@H]([NH2+]C[C@H](O)CC3(O)CC[NH2+]CC3)C2)n(Cc2ccccc2C#N)c1=O ZINC001245991754 1069636977 /nfs/dbraw/zinc/63/69/77/1069636977.db2.gz HEFMKKKLYQDJID-FGZHOGPDSA-N 2 0 496.612 -0.109 20 30 JBEDRP Cn1c(=O)cc(N2CCC[C@@H]([NH2+]C[C@@H](O)CC3(O)CC[NH2+]CC3)C2)n(Cc2ccccc2C#N)c1=O ZINC001245991760 1069636782 /nfs/dbraw/zinc/63/67/82/1069636782.db2.gz HEFMKKKLYQDJID-YADHBBJMSA-N 2 0 496.612 -0.109 20 30 JBEDRP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@H]1CSC2(C[NH2+]C2)C1)C(=O)OCC ZINC001246447958 1069649942 /nfs/dbraw/zinc/64/99/42/1069649942.db2.gz JFZHOTCRAALMAT-ILXRZTDVSA-N 2 0 490.648 -0.771 20 30 JBEDRP CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@@H]1CSC2(C[NH2+]C2)C1)C(=O)OCC ZINC001246447959 1069649830 /nfs/dbraw/zinc/64/98/30/1069649830.db2.gz JFZHOTCRAALMAT-KKUMJFAQSA-N 2 0 490.648 -0.771 20 30 JBEDRP