smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1ccc2c(c1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc([N+](=O)[O-])ccc1NC2 ZINC000027438899 561860410 /nfs/dbraw/zinc/86/04/10/561860410.db2.gz XQSBQMMFIGASGP-ICSRJNTNSA-N 1 0 527.538 -0.038 1 5 KBBFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O)C(=O)c1nccs1 ZINC000027843779 561885344 /nfs/dbraw/zinc/88/53/44/561885344.db2.gz ZBVYLSGNYFWNNU-MRXNPFEDSA-N 1 0 566.622 -0.485 1 5 KBBFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O)C(=O)c1nccs1 ZINC000027843788 561885340 /nfs/dbraw/zinc/88/53/40/561885340.db2.gz ZBVYLSGNYFWNNU-INIZCTEOSA-N 1 0 566.622 -0.485 1 5 KBBFRO CSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000028015209 561897106 /nfs/dbraw/zinc/89/71/06/561897106.db2.gz SKBKAXRCJDAFOX-QORCZRPOSA-N 1 0 657.750 -0.272 1 5 KBBFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000028824944 561970199 /nfs/dbraw/zinc/97/01/99/561970199.db2.gz BVAWIGJPLCUNGR-ASZYQHJZSA-N 1 0 742.835 -0.060 1 5 KBBFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000029216185 562006462 /nfs/dbraw/zinc/00/64/62/562006462.db2.gz SEWBMHKHQJRBPR-NSXWQBIQSA-N 1 0 613.672 -0.465 1 5 KBBFRO COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CCSC)C(N)=O)cc1 ZINC000029220322 562007095 /nfs/dbraw/zinc/00/70/95/562007095.db2.gz LLSRGVBOFXNBJV-NSXWQBIQSA-N 1 0 645.739 -0.455 1 5 KBBFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000029569682 562035298 /nfs/dbraw/zinc/03/52/98/562035298.db2.gz ZNTVYHMQRMCWSP-HXUWFJFHSA-N 1 0 589.631 -0.124 1 5 KBBFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000029569685 562035323 /nfs/dbraw/zinc/03/53/23/562035323.db2.gz ZNTVYHMQRMCWSP-FQEVSTJZSA-N 1 0 589.631 -0.124 1 5 KBBFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049833180 562687577 /nfs/dbraw/zinc/68/75/77/562687577.db2.gz KCIDBIZAMUCOIJ-FKWFRFQNSA-N 1 0 730.787 -0.465 1 5 KBBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307165 562853749 /nfs/dbraw/zinc/85/37/49/562853749.db2.gz PWTPHMJTGGEKCZ-SJSXQSQASA-O 1 0 648.826 -0.907 1 5 KBBFRO CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307167 562853768 /nfs/dbraw/zinc/85/37/68/562853768.db2.gz XCWIBMQDDSQQJI-PARYCNTBSA-O 1 0 648.826 -0.907 1 5 KBBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)(C)C ZINC000169307168 562853737 /nfs/dbraw/zinc/85/37/37/562853737.db2.gz YOKXUAAMRWCPAN-KLSDWBHSSA-O 1 0 648.826 -0.907 1 5 KBBFRO CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307169 562853748 /nfs/dbraw/zinc/85/37/48/562853748.db2.gz IGTRQQOSWWRKMR-SJSXQSQASA-O 1 0 648.826 -0.763 1 5 KBBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307177 562853735 /nfs/dbraw/zinc/85/37/35/562853735.db2.gz LAMGBZRUSHDQIG-LTUSVDMXSA-O 1 0 682.843 -0.710 1 5 KBBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307183 562853736 /nfs/dbraw/zinc/85/37/36/562853736.db2.gz JPNFWSQNSFATQP-SXNPCDIMSA-O 1 0 721.880 -0.229 1 5 KBBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)C1CCCC1 ZINC000169307194 562853772 /nfs/dbraw/zinc/85/37/72/562853772.db2.gz SJXPAVCGTPDYEB-OZDPOCAXSA-O 1 0 660.837 -0.763 1 5 KBBFRO CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307196 562853779 /nfs/dbraw/zinc/85/37/79/562853779.db2.gz QJJONQZSAUQYQY-XLIKFSOKSA-O 1 0 662.853 -0.517 1 5 KBBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C ZINC000169307199 562853785 /nfs/dbraw/zinc/85/37/85/562853785.db2.gz PAANYZYWIMPRHA-ZIUUJSQJSA-O 1 0 676.880 -0.271 1 5 KBBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(N)=O ZINC000169307203 562853778 /nfs/dbraw/zinc/85/37/78/562853778.db2.gz PWTPHMJTGGEKCZ-LRQPEXKUSA-O 1 0 648.826 -0.907 1 5 KBBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO ZINC000169307630 562853888 /nfs/dbraw/zinc/85/38/88/562853888.db2.gz BKBRPEUMWUXXPN-ACNFANBVSA-O 1 0 635.827 -0.400 1 5 KBBFRO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307638 562853901 /nfs/dbraw/zinc/85/39/01/562853901.db2.gz OTTHAXQQTWOUEC-VRTFYRIBSA-O 1 0 687.863 -0.426 1 5 KBBFRO CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)c1ccccc1 ZINC000169307640 562853884 /nfs/dbraw/zinc/85/38/84/562853884.db2.gz KPFFUWYZEFGECU-REVLRCOSSA-O 1 0 634.799 -0.777 1 5 KBBFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307642 562853890 /nfs/dbraw/zinc/85/38/90/562853890.db2.gz VXRHPWKHGBBQNV-UDIDDNNKSA-O 1 0 563.720 -0.341 1 5 KBBFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307643 562853903 /nfs/dbraw/zinc/85/39/03/562853903.db2.gz HRLFJNGTJMDXFL-QESAQDPVSA-O 1 0 564.708 -0.946 1 5 KBBFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307644 562853895 /nfs/dbraw/zinc/85/38/95/562853895.db2.gz DVWLITSHAKBZLV-BIHRQFPBSA-O 1 0 577.747 -0.412 1 5 KBBFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307646 562853894 /nfs/dbraw/zinc/85/38/94/562853894.db2.gz PQIKJUUDJZPYEY-LFBFJMOVSA-O 1 0 591.774 -0.022 1 5 KBBFRO COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)cc1 ZINC000169307658 562853896 /nfs/dbraw/zinc/85/38/96/562853896.db2.gz YIGDRDRANWHBPM-HCUBDLJJSA-O 1 0 629.801 -0.783 1 5 KBBFRO CC(C)C[C@H](NC(=O)[C@H](C)[NH2+]Cc1ccc(C(=O)[O-])cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307667 562853885 /nfs/dbraw/zinc/85/38/85/562853885.db2.gz NWMKZEAPQDEXRH-HCUBDLJJSA-O 1 0 593.746 -0.283 1 5 KBBFRO COC(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)cc1 ZINC000169309073 562854256 /nfs/dbraw/zinc/85/42/56/562854256.db2.gz IMQMEJJPYCRMCV-PKAIDYEGSA-O 1 0 804.988 -0.278 1 5 KBBFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169348387 562862179 /nfs/dbraw/zinc/86/21/79/562862179.db2.gz OTCZKXIVTRWIJL-NFGXINMFSA-N 1 0 691.750 -0.947 1 5 KBBFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169349540 562862637 /nfs/dbraw/zinc/86/26/37/562862637.db2.gz RLQIWZIEXNXVAG-YAOOYPAMSA-N 1 0 726.195 -0.293 1 5 KBBFRO COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCNC(N)=[NH2+])[C@@H](C)O)C1CCCCC1 ZINC000169717543 581096622 /nfs/dbraw/zinc/09/66/22/581096622.db2.gz QWZXKZMZIFAKJQ-AVPCASRZSA-N 1 0 591.666 -0.011 1 5 KBBFRO COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCNC(N)=[NH2+])[C@@H](C)O)C1CCCCC1 ZINC000169717544 581096707 /nfs/dbraw/zinc/09/67/07/581096707.db2.gz QWZXKZMZIFAKJQ-UCMODRJZSA-N 1 0 591.666 -0.011 1 5 KBBFRO COC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCNC(N)=[NH2+])[C@@H](C)O)C1CCCCC1 ZINC000169717545 581096618 /nfs/dbraw/zinc/09/66/18/581096618.db2.gz QWZXKZMZIFAKJQ-NZILNVENSA-N 1 0 591.666 -0.011 1 5 KBBFRO COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCNC(N)=[NH2+])[C@@H](C)O)C1CCCCC1 ZINC000169717546 581096708 /nfs/dbraw/zinc/09/67/08/581096708.db2.gz QWZXKZMZIFAKJQ-AUKDSKBCSA-N 1 0 591.666 -0.011 1 5 KBBFRO COC(=O)[C@H](N)CCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O ZINC000195514049 562872100 /nfs/dbraw/zinc/87/21/00/562872100.db2.gz DGLZPEQFAHNMQL-YPIYEQTHSA-N 1 0 697.750 -0.239 1 5 KBBFRO CCOC(=O)N1CCN([N+](O)=NOc2cc(O[N-][N+](=O)N3CCN(C(=O)OC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000377840038 562896245 /nfs/dbraw/zinc/89/62/45/562896245.db2.gz FYPAHBWIZPFGIF-UHFFFAOYSA-N 1 0 588.491 -0.354 1 5 KBBFRO C[C@@H](O)[C@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC1=O ZINC000008690367 561707857 /nfs/dbraw/zinc/70/78/57/561707857.db2.gz YLZKQRZICDHBHV-PBZHRCKQSA-N 1 0 539.565 -0.607 3 5 KBBFRO NC(=O)CC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC1=O ZINC000008690371 561707833 /nfs/dbraw/zinc/70/78/33/561707833.db2.gz MXHKTAOKCHACNI-BZSNNMDCSA-N 1 0 566.591 -0.723 3 5 KBBFRO C[C@@H](O)[C@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O ZINC000008690381 561707846 /nfs/dbraw/zinc/70/78/46/561707846.db2.gz DAOVICDTOURCQC-GCUJQHFUSA-N 1 0 620.401 -0.955 3 5 KBBFRO C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O ZINC000008690384 561707826 /nfs/dbraw/zinc/70/78/26/561707826.db2.gz GCZRVHUFJMBMHG-HSHDSVGOSA-N 1 0 633.444 -0.532 3 5 KBBFRO NC(=O)CC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC1=O ZINC000008691274 561707970 /nfs/dbraw/zinc/70/79/70/561707970.db2.gz PXIARXYOBLSHRT-KKUMJFAQSA-N 1 0 649.468 -0.747 3 5 KBBFRO C[C@@H](O)[C@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O ZINC000008692057 561708120 /nfs/dbraw/zinc/70/81/20/561708120.db2.gz GCZRVHUFJMBMHG-PWBULWKKSA-N 1 0 633.444 -0.532 3 5 KBBFRO C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCC[NH3+])NC1=O ZINC000008829333 561708460 /nfs/dbraw/zinc/70/84/60/561708460.db2.gz XLUWHNQITVGYSZ-LKTVYLICSA-N 1 0 590.375 -0.316 3 5 KBBFRO C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC1=O ZINC000017306923 561754542 /nfs/dbraw/zinc/75/45/42/561754542.db2.gz YLZKQRZICDHBHV-IEGACIPQSA-N 1 0 539.565 -0.607 3 5 KBBFRO C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O ZINC000017306924 561754555 /nfs/dbraw/zinc/75/45/55/561754555.db2.gz DAOVICDTOURCQC-BWAGICSOSA-N 1 0 620.401 -0.955 3 5 KBBFRO