smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000014954421 561746930 /nfs/dbraw/zinc/74/69/30/561746930.db2.gz KFARXBFPTSEBNG-BDTNDASRSA-N 1 3 555.749 2.567 1 30 KFEFHO CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1 ZINC000014954425 561747027 /nfs/dbraw/zinc/74/70/27/561747027.db2.gz KFARXBFPTSEBNG-VSKRKVRLSA-N 1 3 555.749 2.567 1 30 KFEFHO CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc3ccccc3c2s1 ZINC000014954687 561747164 /nfs/dbraw/zinc/74/71/64/561747164.db2.gz MKMDZUXFZBUTJY-DMDYGQEQSA-N 1 3 599.761 2.992 1 30 KFEFHO CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc3ccccc3c2s1 ZINC000014954691 561747127 /nfs/dbraw/zinc/74/71/27/561747127.db2.gz MKMDZUXFZBUTJY-ARMFNRFLSA-N 1 3 599.761 2.992 1 30 KFEFHO Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CC[NH2+]CCCN(C)C)cc1 ZINC000028224873 561907766 /nfs/dbraw/zinc/90/77/66/561907766.db2.gz XDKNQAWYSUZUDU-UHFFFAOYSA-N 1 3 567.506 2.625 1 30 KFEFHO CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccccc2)c(C)o1 ZINC000029397891 562019092 /nfs/dbraw/zinc/01/90/92/562019092.db2.gz VXWCVJXSTAZOAV-CHQNGUEUSA-N 1 3 733.890 2.665 1 30 KFEFHO CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccccc2)cs1 ZINC000029399589 562019514 /nfs/dbraw/zinc/01/95/14/562019514.db2.gz UUGHYTOXIXSONQ-DTXPUJKBSA-N 1 3 735.931 2.825 1 30 KFEFHO CNCC(=O)N[C@@H](Cc1ccccc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccccc2)c(C)o1 ZINC000029400188 562019635 /nfs/dbraw/zinc/01/96/35/562019635.db2.gz RVGWILADGQAMJR-CHQNGUEUSA-N 1 3 715.900 2.526 1 30 KFEFHO CN(C)CCNC(=S)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCC[NH+](C)C)c2ccccc12 ZINC000044247395 562652735 /nfs/dbraw/zinc/65/27/35/562652735.db2.gz DMHIFUNTTXUCRP-YAGSLNJISA-N 1 3 522.748 2.712 1 30 KFEFHO CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049592808 562664944 /nfs/dbraw/zinc/66/49/44/562664944.db2.gz BPOCUVBDUYOBPU-PINXMXQWSA-N 1 3 610.833 2.842 1 30 KFEFHO CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH3+] ZINC000049778100 562680922 /nfs/dbraw/zinc/68/09/22/562680922.db2.gz ZIWQLRGTAURFLB-CPCREDONSA-N 1 3 693.894 2.707 1 30 KFEFHO CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH3+] ZINC000049778100 562680921 /nfs/dbraw/zinc/68/09/21/562680921.db2.gz ZIWQLRGTAURFLB-CPCREDONSA-N 1 3 693.894 2.707 1 30 KFEFHO CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC[NH3+] ZINC000049780406 562681716 /nfs/dbraw/zinc/68/17/16/562681716.db2.gz MJXYCBRRVKSUTL-CPCREDONSA-N 1 3 693.894 2.707 1 30 KFEFHO CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCCC[NH3+] ZINC000049780406 562681715 /nfs/dbraw/zinc/68/17/15/562681715.db2.gz MJXYCBRRVKSUTL-CPCREDONSA-N 1 3 693.894 2.707 1 30 KFEFHO C=C1CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=N)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)OC1 ZINC000049881635 562690991 /nfs/dbraw/zinc/69/09/91/562690991.db2.gz HVYFYLWHQTVZEN-VRIACTIJSA-N 1 3 626.832 2.929 1 30 KFEFHO CCOc1cc(/C=C2\CN(C(=O)CCC(=O)NCCC[NH2+]CCCN)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O ZINC000064539592 562707575 /nfs/dbraw/zinc/70/75/75/562707575.db2.gz QHQAWVPPAJNOTJ-RPCRKUJJSA-N 1 3 608.736 2.998 1 30 KFEFHO CN(C)C(=[NH+]CCCC[C@H](N)C(=O)N[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])C(N)=O)N(C)C ZINC000071331151 562719255 /nfs/dbraw/zinc/71/92/55/562719255.db2.gz AXSBWVZOGYYEBZ-UNMCSNQZSA-N 1 3 582.731 2.717 1 30 KFEFHO CNCOc1c2cc(c3c1O[C@@H](O)[C@@H](C[C@H]1CC[NH+]=C(NCC(C)C)N1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626424 291761437 /nfs/dbraw/zinc/76/14/37/291761437.db2.gz NVIRQUYQAMVPTK-SUBYQROZSA-N 1 3 662.828 2.973 1 30 biogenic,in-vitro KFEFHO CNCOc1c2cc(c3c1O[C@H](O)[C@@H](CCNC(=[NH2+])NCC(C)C)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626436 291761446 /nfs/dbraw/zinc/76/14/46/291761446.db2.gz ZIDUAZXVCKIEMP-CDLSOSGVSA-N 1 3 636.790 2.570 1 30 biogenic,in-vitro KFEFHO CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCCc2ccccc2)cs1 ZINC000095615375 562787264 /nfs/dbraw/zinc/78/72/64/562787264.db2.gz SEEWXHHYMYTVRZ-CHQNGUEUSA-N 1 3 749.958 2.868 1 30 KFEFHO C[NH+](C)CCNc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176223 562792195 /nfs/dbraw/zinc/79/21/95/562792195.db2.gz VCPFDOARXOZLMC-UHFFFAOYSA-N 1 3 516.552 2.873 1 30 KFEFHO C#CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@@H+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CCN2CC=C[C@](CC)([C@H]23)[C@H]1O ZINC000169327158 562858030 /nfs/dbraw/zinc/85/80/30/562858030.db2.gz AKRWRWRTIBYNIA-XQKSVPLYSA-N 1 3 791.990 2.997 1 30 KFEFHO C#CCNC(=O)[C@]1(O)[C@@H]2N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@H+](C[C@](O)(CC)C5)CCc5c6ccccc6[nH]c54)cc3[C@@]23CCN2CC=C[C@](CC)([C@H]23)[C@H]1O ZINC000169327158 562858029 /nfs/dbraw/zinc/85/80/29/562858029.db2.gz AKRWRWRTIBYNIA-XQKSVPLYSA-N 1 3 791.990 2.997 1 30 KFEFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCC#N)[C@@H]1O)[C@@H]32 ZINC000169331429 562858994 /nfs/dbraw/zinc/85/89/94/562858994.db2.gz SSISGZNRHPAHIG-ICJOCJBCSA-N 1 3 792.978 2.887 1 30 KFEFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCC#N)[C@@H]1O)[C@@H]32 ZINC000169331429 562858993 /nfs/dbraw/zinc/85/89/93/562858993.db2.gz SSISGZNRHPAHIG-ICJOCJBCSA-N 1 3 792.978 2.887 1 30 KFEFHO