smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCn1cc[nH+]c1CCC[N@H+](C)[C@@H](C)C(=O)N(C)C1(C#N)CCC(C)CC1 ZINC000191510187 1432676010 /nfs/dbraw/zinc/67/60/10/1432676010.db2.gz DPBKUYIZYSLFGI-LVIWNVNYSA-N 2 1 387.572 3.477 10 30 GGEEMP CCCn1cc[nH+]c1CCC[N@@H+](C)[C@@H](C)C(=O)N(C)C1(C#N)CCC(C)CC1 ZINC000191510187 1432676013 /nfs/dbraw/zinc/67/60/13/1432676013.db2.gz DPBKUYIZYSLFGI-LVIWNVNYSA-N 2 1 387.572 3.477 10 30 GGEEMP C[C@H](NC(=[NH2+])NC[C@@H]1C[N@@H+]2CCCC[C@H]2CO1)c1ccc(Cl)cc1Cl ZINC000252486370 1433863404 /nfs/dbraw/zinc/86/34/04/1433863404.db2.gz JKZSOBCVGLKFLE-AEGPPILISA-N 2 1 385.339 3.212 10 30 GGEEMP C[C@H](NC(=[NH2+])NC[C@@H]1C[N@H+]2CCCC[C@H]2CO1)c1ccc(Cl)cc1Cl ZINC000252486370 1433863405 /nfs/dbraw/zinc/86/34/05/1433863405.db2.gz JKZSOBCVGLKFLE-AEGPPILISA-N 2 1 385.339 3.212 10 30 GGEEMP C=CCOc1c(Br)cc(C[N@@H+]2CC[C@H]3C[NH2+]C[C@H]3CC2)cc1OC ZINC000565892017 567107556 /nfs/dbraw/zinc/10/75/56/567107556.db2.gz GUQXWVIKBHTBOJ-IYBDPMFKSA-N 2 1 395.341 3.454 10 30 GGEEMP CN(CCC#N)c1ccc(C[NH2+]Cc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000023718084 570370047 /nfs/dbraw/zinc/37/00/47/570370047.db2.gz NLUHDIGMKURQKL-UHFFFAOYSA-N 2 1 378.520 3.158 10 30 GGEEMP C[C@H](NC(=[NH2+])NC[C@@H]1C[N@@H+]2CCCC[C@@H]2CO1)c1ccc(Cl)cc1Cl ZINC000095976678 1410317500 /nfs/dbraw/zinc/31/75/00/1410317500.db2.gz JKZSOBCVGLKFLE-NWANDNLSSA-N 2 1 385.339 3.212 10 30 GGEEMP C[C@H](NC(=[NH2+])NC[C@@H]1C[N@H+]2CCCC[C@@H]2CO1)c1ccc(Cl)cc1Cl ZINC000095976678 1410317509 /nfs/dbraw/zinc/31/75/09/1410317509.db2.gz JKZSOBCVGLKFLE-NWANDNLSSA-N 2 1 385.339 3.212 10 30 GGEEMP Cc1ccc(N(CCC#N)C(=O)CN2CC[C@@H](C)[C@@H](n3ccnc3)C2)cc1C ZINC000245559349 1433485169 /nfs/dbraw/zinc/48/51/69/1433485169.db2.gz BOHANJWNGJZYLZ-NQIIRXRSSA-N 2 1 379.508 3.330 10 30 GGEEMP CCCCCCCCC[C@H]1CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH2+]1 ZINC000008234353 560207891 /nfs/dbraw/zinc/20/78/91/560207891.db2.gz QEGMJRQKNQFEEZ-NRFANRHFSA-N 3 1 382.637 3.345 10 30 in-vitro GGEEMP C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)[NH+]1CCC(CCC[NH+](C)C)CC1 ZINC000123583819 1414783142 /nfs/dbraw/zinc/78/31/42/1414783142.db2.gz FBOQCCNQGYTVKQ-OAHLLOKOSA-N 2 1 388.581 3.489 10 30 GGEEMP Cc1ccc(N(CCC#N)C(=O)CN2CC[C@H](C)[C@@H](n3ccnc3)C2)cc1C ZINC000245559350 1433485155 /nfs/dbraw/zinc/48/51/55/1433485155.db2.gz BOHANJWNGJZYLZ-RXVVDRJESA-N 2 1 379.508 3.330 10 30 GGEEMP C[C@H](NC(=[NH2+])NC[C@H]1C[N@@H+]2CCCC[C@@H]2CO1)c1ccc(Cl)cc1Cl ZINC000095976680 1410317704 /nfs/dbraw/zinc/31/77/04/1410317704.db2.gz JKZSOBCVGLKFLE-CFVMTHIKSA-N 2 1 385.339 3.212 10 30 GGEEMP C[C@H](NC(=[NH2+])NC[C@H]1C[N@H+]2CCCC[C@@H]2CO1)c1ccc(Cl)cc1Cl ZINC000095976680 1410317710 /nfs/dbraw/zinc/31/77/10/1410317710.db2.gz JKZSOBCVGLKFLE-CFVMTHIKSA-N 2 1 385.339 3.212 10 30 GGEEMP C[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)[NH+]1CCC(CCC[NH+](C)C)CC1 ZINC000123583618 1414782904 /nfs/dbraw/zinc/78/29/04/1414782904.db2.gz FBOQCCNQGYTVKQ-HNNXBMFYSA-N 2 1 388.581 3.489 10 30 GGEEMP C[C@H](NC(=[NH2+])NC[C@H]1C[N@@H+]2CCCC[C@H]2CO1)c1ccc(Cl)cc1Cl ZINC000252486372 1433863411 /nfs/dbraw/zinc/86/34/11/1433863411.db2.gz JKZSOBCVGLKFLE-QEJZJMRPSA-N 2 1 385.339 3.212 10 30 GGEEMP C[C@H](NC(=[NH2+])NC[C@H]1C[N@H+]2CCCC[C@H]2CO1)c1ccc(Cl)cc1Cl ZINC000252486372 1433863412 /nfs/dbraw/zinc/86/34/12/1433863412.db2.gz JKZSOBCVGLKFLE-QEJZJMRPSA-N 2 1 385.339 3.212 10 30 GGEEMP C[NH+]=C(NC[C@H](c1ccc(C)o1)[NH+]1CCCC1)N1CC[C@H](C)[C@H](n2ccnc2)C1 ZINC000261968937 1433917599 /nfs/dbraw/zinc/91/75/99/1433917599.db2.gz MFVMVVPCRIQJDI-DFQSSKMNSA-N 2 1 398.555 3.080 10 30 GGEEMP Cc1cc(C#N)ccc1C(=O)N(C)CCC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000359977029 206274934 /nfs/dbraw/zinc/27/49/34/206274934.db2.gz JDMILHKDHVBWDJ-UHFFFAOYSA-N 2 1 382.552 3.135 10 30 GGEEMP CCCCCCCCC[C@@H]1CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH2+]1 ZINC000008234352 560207886 /nfs/dbraw/zinc/20/78/86/560207886.db2.gz QEGMJRQKNQFEEZ-OAQYLSRUSA-N 3 1 382.637 3.345 10 30 in-vitro GGEEMP C=CCOc1c(Br)cc(C[NH2+]CC2([NH3+])CCOCC2)cc1OCC ZINC000629388715 566653004 /nfs/dbraw/zinc/65/30/04/566653004.db2.gz WIPNVEOUMAPZIQ-UHFFFAOYSA-N 2 1 399.329 3.010 10 30 GGEEMP C[NH+]=C(NC[C@H](c1ccc(C)o1)[NH+]1CCCC1)N1CC[C@H](C)[C@@H](n2ccnc2)C1 ZINC000261968948 1433918228 /nfs/dbraw/zinc/91/82/28/1433918228.db2.gz MFVMVVPCRIQJDI-SXLOBPIMSA-N 2 1 398.555 3.080 10 30 GGEEMP N#CCSCCC[NH+]1CCCC2(CCC[N@H+](CCCSCC#N)C2)C1 ZINC000377725492 565496117 /nfs/dbraw/zinc/49/61/17/565496117.db2.gz ODIQZLFXWGQPST-UHFFFAOYSA-N 2 1 380.627 3.458 10 30 GGEEMP CCCn1cc[nH+]c1CCC[N@H+](C)[C@H](C)C(=O)N(C)C1(C#N)CCC(C)CC1 ZINC000191510205 1432675700 /nfs/dbraw/zinc/67/57/00/1432675700.db2.gz DPBKUYIZYSLFGI-GSVIPDFHSA-N 2 1 387.572 3.477 10 30 GGEEMP CCCn1cc[nH+]c1CCC[N@@H+](C)[C@H](C)C(=O)N(C)C1(C#N)CCC(C)CC1 ZINC000191510205 1432675701 /nfs/dbraw/zinc/67/57/01/1432675701.db2.gz DPBKUYIZYSLFGI-GSVIPDFHSA-N 2 1 387.572 3.477 10 30 GGEEMP