smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nc(SCC(=O)NNC(=S)NCCC[NH+]2CCOCC2)c(=O)n(C)c1=O ZINC000018945203 1068682209 /nfs/dbraw/zinc/68/22/09/1068682209.db2.gz LTUIAMLYMSMWHI-UHFFFAOYSA-N 1 1 431.544 -2.211 20 0 IAADMO Cn1cnc2c1c(=O)n(CC(=O)NCCC[NH+]1CCN(c3ncccn3)CC1)c(=O)n2C ZINC000023894479 1067956731 /nfs/dbraw/zinc/95/67/31/1067956731.db2.gz RKUHCHKUPPHFCY-UHFFFAOYSA-N 1 1 441.496 -1.448 20 0 IAADMO CNC(=O)C[NH+]1CCC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)CC1 ZINC000025232749 1067919700 /nfs/dbraw/zinc/91/97/00/1067919700.db2.gz ZVOXESZKHLHMEO-UHFFFAOYSA-N 1 1 427.527 -1.014 20 0 IAADMO CNC(=O)C[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 ZINC000025235488 1067957519 /nfs/dbraw/zinc/95/75/19/1067957519.db2.gz GHDADYZOZCYSFT-UHFFFAOYSA-N 1 1 437.522 -1.253 20 0 IAADMO CN(C)S(=O)(=O)N1CC[NH+](CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000026169780 1067695269 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CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)C1 ZINC000641960236 1068263981 /nfs/dbraw/zinc/26/39/81/1068263981.db2.gz XQEHARWCWPQQDS-SFHVURJKSA-N 1 1 447.602 -1.346 20 0 IAADMO CN(CC(=O)N1CC[NH+](C)CC1)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000642028000 1068264758 /nfs/dbraw/zinc/26/47/58/1068264758.db2.gz SFKOBFJSRUANLL-UHFFFAOYSA-N 1 1 437.522 -1.347 20 0 IAADMO O=C(CC[NH+]1CCN(CC(=O)N2CCOCC2)CC1)N1CCN(c2ncccn2)CC1 ZINC000642093667 1068264841 /nfs/dbraw/zinc/26/48/41/1068264841.db2.gz BRIRBQKNEYNBDW-UHFFFAOYSA-N 1 1 431.541 -1.008 20 0 IAADMO O=C(CC[NH+]1CCN(C(=O)CN2CCOCC2)CC1)N1CCN(c2ncccn2)CC1 ZINC000642093828 1068264810 /nfs/dbraw/zinc/26/48/10/1068264810.db2.gz RWWIASWVJAPRKN-UHFFFAOYSA-N 1 1 431.541 -1.008 20 0 IAADMO CN(CC(=O)N1CC[NH+](C)CC1)C(=O)Cn1c2ccc(S(N)(=O)=O)cc2oc1=O ZINC000642106970 1068265521 /nfs/dbraw/zinc/26/55/21/1068265521.db2.gz BNUCTRYDCKGGLY-UHFFFAOYSA-N 1 1 425.467 -1.526 20 0 IAADMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)C1 ZINC000642118478 1068265409 /nfs/dbraw/zinc/26/54/09/1068265409.db2.gz NZXQCPWJWWNWHM-CVEARBPZSA-N 1 1 439.513 -1.371 20 0 IAADMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)C1 ZINC000642118481 1068265450 /nfs/dbraw/zinc/26/54/50/1068265450.db2.gz NZXQCPWJWWNWHM-HOTGVXAUSA-N 1 1 439.513 -1.371 20 0 IAADMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)C1 ZINC000642118482 1068265374 /nfs/dbraw/zinc/26/53/74/1068265374.db2.gz NZXQCPWJWWNWHM-HZPDHXFCSA-N 1 1 439.513 -1.371 20 0 IAADMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)C1 ZINC000642118483 1068265655 /nfs/dbraw/zinc/26/56/55/1068265655.db2.gz NZXQCPWJWWNWHM-JKSUJKDBSA-N 1 1 439.513 -1.371 20 0 IAADMO O=C(Cn1cnnn1)N1CCN(C(=O)NCCC[NH+]2CCN(c3ncccn3)CC2)CC1 ZINC000642710412 1068267604 /nfs/dbraw/zinc/26/76/04/1068267604.db2.gz XIOOOBOOVDNTRQ-UHFFFAOYSA-N 1 1 443.516 -1.471 20 0 IAADMO C[N@@H+]1C[C@H]2[C@@H](CCN2C(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1 ZINC000645624951 1068268308 /nfs/dbraw/zinc/26/83/08/1068268308.db2.gz GSDQGAGMLBTWOI-BBRMVZONSA-N 1 1 435.506 -1.092 20 0 IAADMO C[N@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)[C@H]2C1 ZINC000645624960 1068268456 /nfs/dbraw/zinc/26/84/56/1068268456.db2.gz GSDQGAGMLBTWOI-CJNGLKHVSA-N 1 1 435.506 -1.092 20 0 IAADMO C[N@H+]1C[C@H]2CCN(C(=O)C(=O)Nc3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)[C@@H]2C1 ZINC000645624961 1068268659 /nfs/dbraw/zinc/26/86/59/1068268659.db2.gz GSDQGAGMLBTWOI-CZUORRHYSA-N 1 1 435.506 -1.092 20 0 IAADMO C[N@H+]1C[C@@H]2CCN(C(=O)C(=O)Nc3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)[C@@H]2C1 ZINC000645624962 1068268538 /nfs/dbraw/zinc/26/85/38/1068268538.db2.gz GSDQGAGMLBTWOI-XJKSGUPXSA-N 1 1 435.506 -1.092 20 0 IAADMO O=C(Cn1cnnn1)NC[C@]1(NC(=O)Cn2cnnn2)CC[N@@H+](Cc2ccccc2)C1 ZINC000670401016 1067926581 /nfs/dbraw/zinc/92/65/81/1067926581.db2.gz SVGFYSQKWLMRQQ-GOSISDBHSA-N 1 1 425.457 -1.763 20 0 IAADMO O=C(Cn1cnnn1)NC[C@@]1(NC(=O)Cn2cnnn2)CC[N@@H+](Cc2ccccc2)C1 ZINC000670401017 1067926534 /nfs/dbraw/zinc/92/65/34/1067926534.db2.gz SVGFYSQKWLMRQQ-SFHVURJKSA-N 1 1 425.457 -1.763 20 0 IAADMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)C1 ZINC000670671833 1067941730 /nfs/dbraw/zinc/94/17/30/1067941730.db2.gz NOYOYOJCXGFRMZ-INIZCTEOSA-N 1 1 433.575 -1.847 20 0 IAADMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)C1 ZINC000670671834 1067941750 /nfs/dbraw/zinc/94/17/50/1067941750.db2.gz NOYOYOJCXGFRMZ-MRXNPFEDSA-N 1 1 433.575 -1.847 20 0 IAADMO CNS(=O)(=O)Cc1ccc(CNC(=O)C(=O)NCCC(=O)N2CC[NH+](C)CC2)cc1 ZINC000670741515 1067944188 /nfs/dbraw/zinc/94/41/88/1067944188.db2.gz VNUHLDYAKXTITL-UHFFFAOYSA-N 1 1 439.538 -1.368 20 0 IAADMO C[C@H]1C[NH+](C(C)(C)CNC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)C[C@H](C)O1 ZINC000670772897 1067944701 /nfs/dbraw/zinc/94/47/01/1067944701.db2.gz YXTXPWIKHPGRNY-HOTGVXAUSA-N 1 1 447.602 -1.316 20 0 IAADMO C[C@@H]1C[NH+](C(C)(C)CNC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)C[C@@H](C)O1 ZINC000670772898 1067944683 /nfs/dbraw/zinc/94/46/83/1067944683.db2.gz YXTXPWIKHPGRNY-HZPDHXFCSA-N 1 1 447.602 -1.316 20 0 IAADMO C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)C[C@H](C)O1 ZINC000670772899 1067944710 /nfs/dbraw/zinc/94/47/10/1067944710.db2.gz YXTXPWIKHPGRNY-IYBDPMFKSA-N 1 1 447.602 -1.316 20 0 IAADMO C[C@@H]1C[N@H+](C(C)(C)CNC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)C[C@H](C)O1 ZINC000670772899 1067944707 /nfs/dbraw/zinc/94/47/07/1067944707.db2.gz YXTXPWIKHPGRNY-IYBDPMFKSA-N 1 1 447.602 -1.316 20 0 IAADMO CC(C)[C@H](CNC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1)[NH+]1CCN(C)CC1 ZINC000670834106 1067945811 /nfs/dbraw/zinc/94/58/11/1067945811.db2.gz SYEKFWRIKRNRAM-KRWDZBQOSA-N 1 1 446.618 -1.932 20 0 IAADMO CC(C)[C@@H](CNC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1)[NH+]1CCN(C)CC1 ZINC000670834107 1067945737 /nfs/dbraw/zinc/94/57/37/1067945737.db2.gz SYEKFWRIKRNRAM-QGZVFWFLSA-N 1 1 446.618 -1.932 20 0 IAADMO CC[C@H](NC(=O)C(=O)NCCC[NH+]1CCN(c2ncccn2)CC1)C(=O)N1CCOCC1 ZINC000670836697 1067945853 /nfs/dbraw/zinc/94/58/53/1067945853.db2.gz NDXMGZRANSOLIS-KRWDZBQOSA-N 1 1 447.540 -1.142 20 0 IAADMO CC[C@@H](NC(=O)C(=O)NCCC[NH+]1CCN(c2ncccn2)CC1)C(=O)N1CCOCC1 ZINC000670836698 1067945714 /nfs/dbraw/zinc/94/57/14/1067945714.db2.gz NDXMGZRANSOLIS-QGZVFWFLSA-N 1 1 447.540 -1.142 20 0 IAADMO CS(=O)(=O)N1CC(CNC(=O)C(=O)NCCC[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000670836989 1067945700 /nfs/dbraw/zinc/94/57/00/1067945700.db2.gz KKLGQHUWLAWHGJ-UHFFFAOYSA-N 1 1 439.542 -1.888 20 0 IAADMO CN(C)CC[NH+]1CCC(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)CC1 ZINC000670878217 1067693804 /nfs/dbraw/zinc/69/38/04/1067693804.db2.gz NNZYCVBLBSSPLM-UHFFFAOYSA-N 1 1 432.591 -2.178 20 0 IAADMO CNC(=O)[C@@H]1CN(C(=O)C(=O)NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CCO1 ZINC000670889120 1067946937 /nfs/dbraw/zinc/94/69/37/1067946937.db2.gz VBBSULLQLLXWOR-KRWDZBQOSA-N 1 1 431.493 -1.336 20 0 IAADMO CNC(=O)[C@H]1CN(C(=O)C(=O)NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CCO1 ZINC000670889121 1067947027 /nfs/dbraw/zinc/94/70/27/1067947027.db2.gz VBBSULLQLLXWOR-QGZVFWFLSA-N 1 1 431.493 -1.336 20 0 IAADMO C[C@@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@@H]1C[N@@H+](C)CCO1 ZINC000670890141 1067946858 /nfs/dbraw/zinc/94/68/58/1067946858.db2.gz LAHHPHIMERYSPH-PBHICJAKSA-N 1 1 431.493 -1.290 20 0 IAADMO C[C@@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@@H]1C[N@H+](C)CCO1 ZINC000670890141 1067946854 /nfs/dbraw/zinc/94/68/54/1067946854.db2.gz LAHHPHIMERYSPH-PBHICJAKSA-N 1 1 431.493 -1.290 20 0 IAADMO C[C@@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@H]1C[N@@H+](C)CCO1 ZINC000670890142 1067946925 /nfs/dbraw/zinc/94/69/25/1067946925.db2.gz LAHHPHIMERYSPH-RHSMWYFYSA-N 1 1 431.493 -1.290 20 0 IAADMO C[C@@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@H]1C[N@H+](C)CCO1 ZINC000670890142 1067946921 /nfs/dbraw/zinc/94/69/21/1067946921.db2.gz LAHHPHIMERYSPH-RHSMWYFYSA-N 1 1 431.493 -1.290 20 0 IAADMO C[C@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@H]1C[N@@H+](C)CCO1 ZINC000670890143 1067947050 /nfs/dbraw/zinc/94/70/50/1067947050.db2.gz LAHHPHIMERYSPH-WMLDXEAASA-N 1 1 431.493 -1.290 20 0 IAADMO C[C@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@H]1C[N@H+](C)CCO1 ZINC000670890143 1067947041 /nfs/dbraw/zinc/94/70/41/1067947041.db2.gz LAHHPHIMERYSPH-WMLDXEAASA-N 1 1 431.493 -1.290 20 0 IAADMO C[C@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@@H]1C[N@@H+](C)CCO1 ZINC000670890144 1067947012 /nfs/dbraw/zinc/94/70/12/1067947012.db2.gz LAHHPHIMERYSPH-YOEHRIQHSA-N 1 1 431.493 -1.290 20 0 IAADMO C[C@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@@H]1C[N@H+](C)CCO1 ZINC000670890144 1067947005 /nfs/dbraw/zinc/94/70/05/1067947005.db2.gz LAHHPHIMERYSPH-YOEHRIQHSA-N 1 1 431.493 -1.290 20 0 IAADMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N2CCC[C@H](N3CCCS3(=O)=O)C2)CC1 ZINC000670967555 1067947514 /nfs/dbraw/zinc/94/75/14/1067947514.db2.gz XPOKJDUBEPORSN-HNNXBMFYSA-N 1 1 429.543 -1.707 20 0 IAADMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N2CCC[C@@H](N3CCCS3(=O)=O)C2)CC1 ZINC000670967556 1067947542 /nfs/dbraw/zinc/94/75/42/1067947542.db2.gz XPOKJDUBEPORSN-OAHLLOKOSA-N 1 1 429.543 -1.707 20 0 IAADMO CN(c1ccc(CNC(=O)C(=O)NCCC(=O)N2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000670967614 1067947453 /nfs/dbraw/zinc/94/74/53/1067947453.db2.gz MODFLWQNAXAIMF-UHFFFAOYSA-N 1 1 439.538 -1.021 20 0 IAADMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)CC1 ZINC000670967748 1067947473 /nfs/dbraw/zinc/94/74/73/1067947473.db2.gz TVWRULDENHVPRU-UHFFFAOYSA-N 1 1 432.547 -3.040 20 0 IAADMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N[C@H]2CCN(c3ccccc3C(N)=O)C2)CC1 ZINC000670967768 1067947356 /nfs/dbraw/zinc/94/73/56/1067947356.db2.gz ZJFGHCCKKIKFAJ-HNNXBMFYSA-N 1 1 430.509 -1.239 20 0 IAADMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N[C@@H]2CCN(c3ccccc3C(N)=O)C2)CC1 ZINC000670967769 1067947523 /nfs/dbraw/zinc/94/75/23/1067947523.db2.gz ZJFGHCCKKIKFAJ-OAHLLOKOSA-N 1 1 430.509 -1.239 20 0 IAADMO 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O=C([C@@H]1C[NH2+]CC12CNC2)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001159458280 1068354579 /nfs/dbraw/zinc/35/45/79/1068354579.db2.gz MKOROWMEPYDXHL-XUWVNRHRSA-N 1 1 426.539 -2.084 20 0 IAADMO O=C([C@H]1C[NH2+]CC12CNC2)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001159458281 1068355263 /nfs/dbraw/zinc/35/52/63/1068355263.db2.gz MKOROWMEPYDXHL-ZJIFWQFVSA-N 1 1 426.539 -2.084 20 0 IAADMO C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001159458978 1068355689 /nfs/dbraw/zinc/35/56/89/1068355689.db2.gz SKCOFFXGISVJNR-SBJFKYEJSA-N 1 1 446.526 -3.069 20 0 IAADMO C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001159458979 1068355511 /nfs/dbraw/zinc/35/55/11/1068355511.db2.gz SKCOFFXGISVJNR-VYDRJRHOSA-N 1 1 446.526 -3.069 20 0 IAADMO O=C(c1cnn2c1C[NH2+]CC2)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001159459010 1068355571 /nfs/dbraw/zinc/35/55/71/1068355571.db2.gz SZGQQLIBYSKHRW-FRFSOERESA-N 1 1 437.522 -1.280 20 0 IAADMO O=C(c1cnn2c1C[NH2+]CC2)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001159459011 1068356327 /nfs/dbraw/zinc/35/63/27/1068356327.db2.gz SZGQQLIBYSKHRW-YSVLISHTSA-N 1 1 437.522 -1.280 20 0 IAADMO O=C(c1ncn2c1C[NH2+]CC2)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001159459034 1068356410 /nfs/dbraw/zinc/35/64/10/1068356410.db2.gz UEHKFARXUBMYET-IIAWOOMASA-N 1 1 437.522 -1.280 20 0 IAADMO O=C(c1ncn2c1C[NH2+]CC2)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001159459035 1068356232 /nfs/dbraw/zinc/35/62/32/1068356232.db2.gz UEHKFARXUBMYET-SQWLQELKSA-N 1 1 437.522 -1.280 20 0 IAADMO O=C(c1nnn2c1C[NH2+]CC2)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001159459100 1068356207 /nfs/dbraw/zinc/35/62/07/1068356207.db2.gz VGTPTIBQPPXYLK-GZBFAFLISA-N 1 1 438.510 -1.885 20 0 IAADMO O=C(c1nnn2c1C[NH2+]CC2)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001159459101 1068356392 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