smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)NCC(=O)N[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257297090 203021896 /nfs/dbraw/zinc/02/18/96/203021896.db2.gz RFULVZKHJOWUJA-FXPVBKGRSA-N 1 2 302.356 -1.387 40 0 DAABLO COCC(=O)NC[C@]1(O)CCN(c2cc[nH+]c(C)n2)C[C@H]1O ZINC000257303292 203027438 /nfs/dbraw/zinc/02/74/38/203027438.db2.gz SGQFYQHERWEFSB-BXUZGUMPSA-N 1 2 310.354 -1.150 40 0 DAABLO Cn1cc(C[N@@H+]2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cn1 ZINC000257277142 203006448 /nfs/dbraw/zinc/00/64/48/203006448.db2.gz NWPODRCROBQLKZ-NSHDSACASA-N 1 2 315.399 -1.401 40 0 DAABLO Cn1cc(C[N@H+]2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cn1 ZINC000257277142 203006451 /nfs/dbraw/zinc/00/64/51/203006451.db2.gz NWPODRCROBQLKZ-NSHDSACASA-N 1 2 315.399 -1.401 40 0 DAABLO Cn1ncc2c1nc[nH+]c2NC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000001666500 372762732 /nfs/dbraw/zinc/76/27/32/372762732.db2.gz FAENDINEVKCFCL-DOLQZWNJSA-N 1 2 313.314 -2.789 40 0 DAABLO NC(=[NH2+])c1nn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 ZINC000008651615 372771131 /nfs/dbraw/zinc/77/11/31/372771131.db2.gz BRIJTDVVPHUDNA-SYLSGHKQSA-N 1 2 310.270 -2.573 40 0 DAABLO C[N@H+](Cc1ccnc(N2CCOCC2)n1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291721 372849176 /nfs/dbraw/zinc/84/91/76/372849176.db2.gz SJNIMPMULXWTMM-MCIONIFRSA-N 1 2 324.381 -1.134 40 0 DAABLO C[N@@H+](Cc1ccnc(N2CCOCC2)n1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291721 372849186 /nfs/dbraw/zinc/84/91/86/372849186.db2.gz SJNIMPMULXWTMM-MCIONIFRSA-N 1 2 324.381 -1.134 40 0 DAABLO Cc1ccc(=O)n(CC(=O)N2C[C@@H](O)[C@H]([NH+]3CCOCC3)C2)n1 ZINC000257220936 373150706 /nfs/dbraw/zinc/15/07/06/373150706.db2.gz DMWIYWGINDJJEP-CHWSQXEVSA-N 1 2 322.365 -1.544 40 0 DAABLO CN1CC[NH+]([C@@H]2CN(C(=O)CCn3cnnn3)C[C@H]2O)CC1 ZINC000257221847 373151148 /nfs/dbraw/zinc/15/11/48/373151148.db2.gz DQUGKNLXEFJIHZ-VXGBXAGGSA-N 1 2 309.374 -2.118 40 0 DAABLO CS(=O)(=O)N1CC[N@H+](Cc2cncnc2)C[C@H](C(N)=O)C1 ZINC000257215046 373151281 /nfs/dbraw/zinc/15/12/81/373151281.db2.gz COKDKCLHPCEEAP-NSHDSACASA-N 1 2 313.383 -1.345 40 0 DAABLO CS(=O)(=O)N1CC[N@@H+](Cc2cncnc2)C[C@H](C(N)=O)C1 ZINC000257215046 373151291 /nfs/dbraw/zinc/15/12/91/373151291.db2.gz COKDKCLHPCEEAP-NSHDSACASA-N 1 2 313.383 -1.345 40 0 DAABLO NC(=O)C[N@@H+]1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1 ZINC000257227085 373151379 /nfs/dbraw/zinc/15/13/79/373151379.db2.gz FNOCQYBRVOXKMR-CYBMUJFWSA-N 1 2 309.326 -2.245 40 0 DAABLO NC(=O)C[N@H+]1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1 ZINC000257227085 373151390 /nfs/dbraw/zinc/15/13/90/373151390.db2.gz FNOCQYBRVOXKMR-CYBMUJFWSA-N 1 2 309.326 -2.245 40 0 DAABLO COCCNC(=O)[C@H]1CN(S(C)(=O)=O)Cc2c[nH+]cn21 ZINC000247532501 373138967 /nfs/dbraw/zinc/13/89/67/373138967.db2.gz PHBCQSPWIIMBOU-SNVBAGLBSA-N 1 2 302.356 -1.038 40 0 DAABLO CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCOCC1 ZINC000020464762 182220776 /nfs/dbraw/zinc/22/07/76/182220776.db2.gz HAMVWCFNXJQRMP-MROQNXINSA-N 1 2 317.386 -1.485 40 0 biogenic,in-vitro DAABLO COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCOCC1 ZINC000020464753 182221163 /nfs/dbraw/zinc/22/11/63/182221163.db2.gz SRDJPVRCAFQOBG-RSLMWUCJSA-N 1 2 304.343 -2.430 40 0 biogenic,in-vitro DAABLO O=S(=O)(NCCN1CC[NH2+][C@H]1O)[C@H]1CCS(=O)(=O)C1 ZINC000242750311 257120132 /nfs/dbraw/zinc/12/01/32/257120132.db2.gz ZLCNYFBGXOOYOK-DTWKUNHWSA-N 1 2 313.401 -2.726 40 0 DAABLO NC(=O)C[N@@H+]1CCOC[C@](O)(CNC(=O)c2cscn2)C1 ZINC000257332031 409397872 /nfs/dbraw/zinc/39/78/72/409397872.db2.gz XVLOVPOJKFSCII-LBPRGKRZSA-N 1 2 314.367 -1.579 40 0 DAABLO NC(=O)C[N@H+]1CCOC[C@](O)(CNC(=O)c2cscn2)C1 ZINC000257332031 409397878 /nfs/dbraw/zinc/39/78/78/409397878.db2.gz XVLOVPOJKFSCII-LBPRGKRZSA-N 1 2 314.367 -1.579 40 0 DAABLO CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)Cn3cccn3)C[C@H]2O)CC1 ZINC000257333661 409399781 /nfs/dbraw/zinc/39/97/81/409399781.db2.gz YCMQBODUXQELPJ-ZIAGYGMSSA-N 1 2 321.381 -1.381 40 0 DAABLO CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3c[nH+]c[nH]3)C2)C1=O ZINC000225385807 277020065 /nfs/dbraw/zinc/02/00/65/277020065.db2.gz YEDLTDOWWPWGJY-MNOVXSKESA-N 1 2 305.338 -1.602 40 0 biogenic,in-vitro DAABLO CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3c[nH]c[nH+]3)C2)C1=O ZINC000225385807 277020066 /nfs/dbraw/zinc/02/00/66/277020066.db2.gz YEDLTDOWWPWGJY-MNOVXSKESA-N 1 2 305.338 -1.602 40 0 biogenic,in-vitro DAABLO Cn1ncc2c1nc[nH+]c2NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004777698 181151237 /nfs/dbraw/zinc/15/12/37/181151237.db2.gz FAENDINEVKCFCL-ZYUZMQFOSA-N 1 2 313.314 -2.789 40 0 DAABLO O=C([O-])CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000004899791 372766433 /nfs/dbraw/zinc/76/64/33/372766433.db2.gz VWXGFAIZUQBBBG-UWVGGRQHSA-N 1 2 309.326 -1.610 40 0 DAABLO O=C([O-])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000004899791 372766441 /nfs/dbraw/zinc/76/64/41/372766441.db2.gz VWXGFAIZUQBBBG-UWVGGRQHSA-N 1 2 309.326 -1.610 40 0 DAABLO NC(=[NH2+])c1nn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12 ZINC000008651616 372771639 /nfs/dbraw/zinc/77/16/39/372771639.db2.gz BRIJTDVVPHUDNA-PBCHBHPXSA-N 1 2 310.270 -2.573 40 0 DAABLO CC(C)(C(=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1)n1cncn1 ZINC000257204457 278270070 /nfs/dbraw/zinc/27/00/70/278270070.db2.gz AURURMYTKIUKNE-VXGBXAGGSA-N 1 2 309.370 -1.083 40 0 DAABLO NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH+]c(N)c12 ZINC000003873908 181050446 /nfs/dbraw/zinc/05/04/46/181050446.db2.gz OBZJZDHRXBKKTJ-FMRNTLLBSA-N 1 2 309.282 -2.276 40 0 DAABLO CNC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH+]c(N)c12 ZINC000004824755 181157402 /nfs/dbraw/zinc/15/74/02/181157402.db2.gz CWBWQJFAAJKLPY-BUGNERGVSA-N 1 2 323.309 -2.015 40 0 DAABLO CCS(=O)(=O)N[C@@H]1CC[C@@H]([NH+]2CCN(C(C)=O)CC2)[C@@H]1O ZINC000257265089 373152787 /nfs/dbraw/zinc/15/27/87/373152787.db2.gz LXHSNBPVPLDADC-JHJVBQTASA-N 1 2 319.427 -1.018 40 0 DAABLO NC(=O)C[N@@H+]1CCOC[C@](O)(CNC(=O)c2cnccn2)C1 ZINC000257227086 373153108 /nfs/dbraw/zinc/15/31/08/373153108.db2.gz FNOCQYBRVOXKMR-ZDUSSCGKSA-N 1 2 309.326 -2.245 40 0 DAABLO NC(=O)C[N@H+]1CCOC[C@](O)(CNC(=O)c2cnccn2)C1 ZINC000257227086 373153118 /nfs/dbraw/zinc/15/31/18/373153118.db2.gz FNOCQYBRVOXKMR-ZDUSSCGKSA-N 1 2 309.326 -2.245 40 0 DAABLO O=S(=O)(c1cn[nH]c1)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257231904 373153428 /nfs/dbraw/zinc/15/34/28/373153428.db2.gz GIQPBRROJJXTTB-GFCCVEGCSA-N 1 2 316.383 -1.133 40 0 DAABLO COCCNC(=O)[C@@H]1CN(S(C)(=O)=O)Cc2c[nH+]cn21 ZINC000247532498 373139913 /nfs/dbraw/zinc/13/99/13/373139913.db2.gz PHBCQSPWIIMBOU-JTQLQIEISA-N 1 2 302.356 -1.038 40 0 DAABLO COCC(=O)N[C@H]1CO[C@@H](C[NH+]2CCN(C(C)=O)CC2)[C@@H]1O ZINC000514289426 257216256 /nfs/dbraw/zinc/21/62/56/257216256.db2.gz SZYWJTUTNHNMDT-SGMGOOAPSA-N 1 2 315.370 -1.959 40 0 biogenic,in-vitro DAABLO COCCNC(=O)N[C@H]1CO[C@@H](C[NH+]2CCN(C)CC2)[C@@H]1O ZINC000514288627 257216480 /nfs/dbraw/zinc/21/64/80/257216480.db2.gz JHMSBRZRGKOPQC-RWMBFGLXSA-N 1 2 316.402 -1.692 40 0 biogenic,in-vitro DAABLO CNc1ncc(C[N@@H+]2CCOC[C@@](O)(CC(=O)N(C)C)C2)cn1 ZINC000585278787 409757571 /nfs/dbraw/zinc/75/75/71/409757571.db2.gz GFGWFBLFAISOEI-OAHLLOKOSA-N 1 2 323.397 -0.440 40 0 DAABLO CNc1ncc(C[N@H+]2CCOC[C@@](O)(CC(=O)N(C)C)C2)cn1 ZINC000585278787 409757580 /nfs/dbraw/zinc/75/75/80/409757580.db2.gz GFGWFBLFAISOEI-OAHLLOKOSA-N 1 2 323.397 -0.440 40 0 DAABLO Cn1ccnc1C[NH2+][C@@H]1CO[C@H](CNS(C)(=O)=O)[C@H]1O ZINC000077264571 664037764 /nfs/dbraw/zinc/03/77/64/664037764.db2.gz KQSQNUMVVLNMKJ-KKZNHRDASA-N 1 2 304.372 -1.813 40 0 biogenic,in-vitro DAABLO NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nc[nH+]c(N)c12 ZINC000003873910 181050521 /nfs/dbraw/zinc/05/05/21/181050521.db2.gz OBZJZDHRXBKKTJ-QNQPIPONSA-N 1 2 309.282 -2.276 40 0 DAABLO Cn1cc(C[N@@H+]2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cn1 ZINC000257277141 203005609 /nfs/dbraw/zinc/00/56/09/203005609.db2.gz NWPODRCROBQLKZ-LLVKDONJSA-N 1 2 315.399 -1.401 40 0 DAABLO Cn1cc(C[N@H+]2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cn1 ZINC000257277141 203005612 /nfs/dbraw/zinc/00/56/12/203005612.db2.gz NWPODRCROBQLKZ-LLVKDONJSA-N 1 2 315.399 -1.401 40 0 DAABLO O=C(N[C@@H]1CCC[C@@H]([N@@H+]2CCNC(=O)C2)[C@@H]1O)c1cnccn1 ZINC000257310832 203034156 /nfs/dbraw/zinc/03/41/56/203034156.db2.gz UGUXSEBCMNYRPX-MPKXVKKWSA-N 1 2 319.365 -1.080 40 0 DAABLO O=C(N[C@@H]1CCC[C@@H]([N@H+]2CCNC(=O)C2)[C@@H]1O)c1cnccn1 ZINC000257310832 203034159 /nfs/dbraw/zinc/03/41/59/203034159.db2.gz UGUXSEBCMNYRPX-MPKXVKKWSA-N 1 2 319.365 -1.080 40 0 DAABLO CS(=O)(=O)N1CCN(Cc2c[nH+]c[nH]2)C[C@H](C(N)=O)C1 ZINC000257327323 203051267 /nfs/dbraw/zinc/05/12/67/203051267.db2.gz XAYDNKDHXNVTPM-VIFPVBQESA-N 1 2 301.372 -1.412 40 0 DAABLO COCC(=O)N[C@@H]1C[N@H+](Cc2cnc(N(C)C)nc2)C[C@H]1O ZINC000257340799 203063433 /nfs/dbraw/zinc/06/34/33/203063433.db2.gz ZHOYJIGLTSHKJB-VXGBXAGGSA-N 1 2 309.370 -1.150 40 0 DAABLO COCC(=O)N[C@@H]1C[N@@H+](Cc2cnc(N(C)C)nc2)C[C@H]1O ZINC000257340799 203063435 /nfs/dbraw/zinc/06/34/35/203063435.db2.gz ZHOYJIGLTSHKJB-VXGBXAGGSA-N 1 2 309.370 -1.150 40 0 DAABLO Cn1ccc(C[N@@H+]2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)n1 ZINC000257343803 203067722 /nfs/dbraw/zinc/06/77/22/203067722.db2.gz ZUMKRTZERMDDSM-JTQLQIEISA-N 1 2 315.399 -1.401 40 0 DAABLO Cn1ccc(C[N@H+]2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)n1 ZINC000257343803 203067725 /nfs/dbraw/zinc/06/77/25/203067725.db2.gz ZUMKRTZERMDDSM-JTQLQIEISA-N 1 2 315.399 -1.401 40 0 DAABLO Cn1nc(S(N)(=O)=O)sc1=NC(=O)C=Cc1c[nH]c[nH+]1 ZINC000016363557 182042417 /nfs/dbraw/zinc/04/24/17/182042417.db2.gz FBFCKVLGEKUQGC-KFKHOQBUSA-N 1 2 314.352 -1.007 40 0 DAABLO O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257212887 373150867 /nfs/dbraw/zinc/15/08/67/373150867.db2.gz CFIUYYHUQIBVPK-NXEZZACHSA-N 1 2 310.310 -1.595 40 0 DAABLO CS(=O)(=O)N1CC[N@H+](Cc2cnccn2)C[C@H](C(N)=O)C1 ZINC000257219640 373152653 /nfs/dbraw/zinc/15/26/53/373152653.db2.gz DHNGHBKEDNIPPS-JTQLQIEISA-N 1 2 313.383 -1.345 40 0 DAABLO CS(=O)(=O)N1CC[N@@H+](Cc2cnccn2)C[C@H](C(N)=O)C1 ZINC000257219640 373152660 /nfs/dbraw/zinc/15/26/60/373152660.db2.gz DHNGHBKEDNIPPS-JTQLQIEISA-N 1 2 313.383 -1.345 40 0 DAABLO COCC(=O)NC[C@H]1CN(S(C)(=O)=O)Cc2c[nH+]cn21 ZINC000247862942 373139903 /nfs/dbraw/zinc/13/99/03/373139903.db2.gz WNVDTOHCCNEPHM-JTQLQIEISA-N 1 2 302.356 -1.038 40 0 DAABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H]2CN(S(C)(=O)=O)C[C@H]21 ZINC000067897651 373716242 /nfs/dbraw/zinc/71/62/42/373716242.db2.gz UNCPQZPIWCCBQG-ZJUUUORDSA-N 1 2 314.367 -1.209 40 0 biogenic,in-vitro DAABLO O=S(=O)(NCCN1CC[NH2+][C@H]1O)[C@@H]1CCS(=O)(=O)C1 ZINC000217370489 257132441 /nfs/dbraw/zinc/13/24/41/257132441.db2.gz ZLCNYFBGXOOYOK-RKDXNWHRSA-N 1 2 313.401 -2.726 40 0 DAABLO COCCNC(=O)N[C@H]1CO[C@@H](C[NH+]2CCOCC2)[C@@H]1O ZINC000514289324 257216383 /nfs/dbraw/zinc/21/63/83/257216383.db2.gz QDFXEIWXDDSWOW-SDDRHHMPSA-N 1 2 303.359 -1.608 40 0 biogenic,in-vitro DAABLO CNC(=O)C[N@@H+]1C[C@@H](O)[C@](O)(CNC(=O)c2ccccn2)C1 ZINC000257272103 409398027 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