smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@H+](C)Cc1cccc(CN[C@H](C)c2ccc(N3CCOCC3)c(F)c2)c1 ZINC000177980153 822268153 /nfs/dbraw/zinc/26/81/53/822268153.db2.gz VEYSHILNWBNEOE-LJQANCHMSA-N 1 3 399.554 4.353 20 10 GICDHO CC(C)[N@@H+](C)Cc1cccc(CN[C@H](C)c2ccc(N3CCOCC3)c(F)c2)c1 ZINC000177980153 822268158 /nfs/dbraw/zinc/26/81/58/822268158.db2.gz VEYSHILNWBNEOE-LJQANCHMSA-N 1 3 399.554 4.353 20 10 GICDHO C[C@H]([NH2+]CCCOC1CC[NH+](Cc2ccccc2)CC1)c1cc(F)ccc1[O-] ZINC000185646013 822806289 /nfs/dbraw/zinc/80/62/89/822806289.db2.gz OAIPCDHXIOXKEK-SFHVURJKSA-N 1 3 386.511 4.253 20 10 GICDHO C[C@@H]([NH2+]Cc1ccccc1CN1CCC(O)CC1)c1cc2c(cc1O)CCCC2 ZINC000185651702 822806814 /nfs/dbraw/zinc/80/68/14/822806814.db2.gz BISKMNNTXOJZRQ-GOSISDBHSA-N 1 3 394.559 4.079 20 10 GICDHO Cc1ccc([C@H](C)[NH2+]Cc2cccc(OCC[N@H+](C)C3CCOCC3)c2)c([O-])c1 ZINC000185332023 822767398 /nfs/dbraw/zinc/76/73/98/822767398.db2.gz ZDVUWWOGNDASTQ-IBGZPJMESA-N 1 3 398.547 4.041 20 10 GICDHO Cc1ccc([C@H](C)[NH2+]Cc2cccc(OCC[N@@H+](C)C3CCOCC3)c2)c([O-])c1 ZINC000185332023 822767403 /nfs/dbraw/zinc/76/74/03/822767403.db2.gz ZDVUWWOGNDASTQ-IBGZPJMESA-N 1 3 398.547 4.041 20 10 GICDHO C[C@@H](NCc1ccnc(OCC[NH+](C)C)c1)c1ccc(N2CCCCCC2)cc1 ZINC000179511283 822493663 /nfs/dbraw/zinc/49/36/63/822493663.db2.gz FSVNFGSXXAWHDO-HXUWFJFHSA-N 1 3 396.579 4.253 20 10 GICDHO Cc1ccc([C@H](C)[NH2+]CCCOC2CC[NH+](Cc3ccccc3)CC2)c([O-])c1 ZINC000185645830 822806273 /nfs/dbraw/zinc/80/62/73/822806273.db2.gz CGCSEQBGHFGNAI-FQEVSTJZSA-N 1 3 382.548 4.423 20 10 GICDHO C[C@H]([NH2+]Cc1ccccc1CN1CCC(O)CC1)c1cc2c(cc1O)CCCC2 ZINC000185651683 822806912 /nfs/dbraw/zinc/80/69/12/822806912.db2.gz BISKMNNTXOJZRQ-SFHVURJKSA-N 1 3 394.559 4.079 20 10 GICDHO CCN(CC)c1ccc(CNCc2ccccc2N(C)C2CC[NH+](C)CC2)cc1 ZINC000177562660 823491817 /nfs/dbraw/zinc/49/18/17/823491817.db2.gz CVJLHSKOGSEJJM-UHFFFAOYSA-N 1 3 394.607 4.353 20 10 GICDHO CC(C)[N@H+](C)Cc1cccc(CN[C@@H](C)c2ccc(N3CCOCC3)c(F)c2)c1 ZINC000177980137 822267979 /nfs/dbraw/zinc/26/79/79/822267979.db2.gz VEYSHILNWBNEOE-IBGZPJMESA-N 1 3 399.554 4.353 20 10 GICDHO CC(C)[N@@H+](C)Cc1cccc(CN[C@@H](C)c2ccc(N3CCOCC3)c(F)c2)c1 ZINC000177980137 822267988 /nfs/dbraw/zinc/26/79/88/822267988.db2.gz VEYSHILNWBNEOE-IBGZPJMESA-N 1 3 399.554 4.353 20 10 GICDHO c1ccc(CC[NH+]2CCC(NCc3ccc(N4CCSCC4)cc3)CC2)cc1 ZINC000163594899 823726788 /nfs/dbraw/zinc/72/67/88/823726788.db2.gz KPHMBYIULDLJDI-UHFFFAOYSA-N 1 3 395.616 4.037 20 10 GICDHO C[C@@H](NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(N2CCOCC2)c(F)c1 ZINC000123016534 823448549 /nfs/dbraw/zinc/44/85/49/823448549.db2.gz PIFHGXNMVDPTKG-LJQANCHMSA-N 1 3 397.538 4.109 20 10 GICDHO CC[NH+](CC)Cc1ccccc1CN[C@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000163765671 823746529 /nfs/dbraw/zinc/74/65/29/823746529.db2.gz IKBODDSSTCMKOO-LJQANCHMSA-N 1 3 399.554 4.355 20 10 GICDHO CC[NH+](CC)Cc1ccccc1CN[C@@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000163765543 823746546 /nfs/dbraw/zinc/74/65/46/823746546.db2.gz IKBODDSSTCMKOO-IBGZPJMESA-N 1 3 399.554 4.355 20 10 GICDHO C[C@@H]([NH2+]CCCOC1CC[NH+](Cc2ccccc2)CC1)c1cc(F)ccc1[O-] ZINC000185646029 822806236 /nfs/dbraw/zinc/80/62/36/822806236.db2.gz OAIPCDHXIOXKEK-GOSISDBHSA-N 1 3 386.511 4.253 20 10 GICDHO Cc1ccc([C@@H](C)[NH2+]Cc2cccc(OCC[N@H+](C)C3CCOCC3)c2)c([O-])c1 ZINC000185332008 822767328 /nfs/dbraw/zinc/76/73/28/822767328.db2.gz ZDVUWWOGNDASTQ-LJQANCHMSA-N 1 3 398.547 4.041 20 10 GICDHO Cc1ccc([C@@H](C)[NH2+]Cc2cccc(OCC[N@@H+](C)C3CCOCC3)c2)c([O-])c1 ZINC000185332008 822767332 /nfs/dbraw/zinc/76/73/32/822767332.db2.gz ZDVUWWOGNDASTQ-LJQANCHMSA-N 1 3 398.547 4.041 20 10 GICDHO C[C@@H](NCc1ccccc1OCC[NH+](C)C)c1ccc(N2CCCCC2)cc1 ZINC000122271103 823330780 /nfs/dbraw/zinc/33/07/80/823330780.db2.gz GNEKBAPRAHIQMZ-HXUWFJFHSA-N 1 3 381.564 4.468 20 10 GICDHO C[C@H](NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(N2CCOCC2)c(F)c1 ZINC000123016341 823448571 /nfs/dbraw/zinc/44/85/71/823448571.db2.gz PIFHGXNMVDPTKG-IBGZPJMESA-N 1 3 397.538 4.109 20 10 GICDHO [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000023847499 818985974 /nfs/dbraw/zinc/98/59/74/818985974.db2.gz OVDHSFZCTRQNCV-UHFFFAOYSA-N 1 3 398.304 4.025 20 10 GICDHO C[C@H](NCc1ccnc(OCC[NH+](C)C)c1)c1ccc(N2CCCCCC2)cc1 ZINC000179511278 822493614 /nfs/dbraw/zinc/49/36/14/822493614.db2.gz FSVNFGSXXAWHDO-FQEVSTJZSA-N 1 3 396.579 4.253 20 10 GICDHO CC[NH+](CC)Cc1cccc(CN[C@@H](C)c2ccc(N3CCOCC3)c(F)c2)c1 ZINC000163548972 823720348 /nfs/dbraw/zinc/72/03/48/823720348.db2.gz JQPBLYDHFQSOMY-IBGZPJMESA-N 1 3 399.554 4.355 20 10 GICDHO C[C@H](NCc1ccccc1OCC[NH+](C)C)c1ccc(N2CCCCC2)cc1 ZINC000122270889 823330695 /nfs/dbraw/zinc/33/06/95/823330695.db2.gz GNEKBAPRAHIQMZ-FQEVSTJZSA-N 1 3 381.564 4.468 20 10 GICDHO Cc1ccc([C@@H](C)[NH2+]CCCOC2CC[NH+](Cc3ccccc3)CC2)c([O-])c1 ZINC000185645814 822806214 /nfs/dbraw/zinc/80/62/14/822806214.db2.gz CGCSEQBGHFGNAI-HXUWFJFHSA-N 1 3 382.548 4.423 20 10 GICDHO CC[NH+](CC)Cc1ccc(CN[C@@H](C)c2ccc(N3CCOCC3)c(F)c2)cc1 ZINC000163563357 823722313 /nfs/dbraw/zinc/72/23/13/823722313.db2.gz IFXHCCUBODOQTF-IBGZPJMESA-N 1 3 399.554 4.355 20 10 GICDHO CC[NH+](CC)Cc1ccc(CN[C@H](C)c2ccc(N3CCOCC3)c(F)c2)cc1 ZINC000163563464 823722407 /nfs/dbraw/zinc/72/24/07/823722407.db2.gz IFXHCCUBODOQTF-LJQANCHMSA-N 1 3 399.554 4.355 20 10 GICDHO CC[NH+](CC)Cc1cccc(CN[C@H](C)c2ccc(N3CCOCC3)c(F)c2)c1 ZINC000163549046 823720524 /nfs/dbraw/zinc/72/05/24/823720524.db2.gz JQPBLYDHFQSOMY-LJQANCHMSA-N 1 3 399.554 4.355 20 10 GICDHO