smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[N@H+]2CCCC3(CC[NH+](Cc4cccs4)CC3)C2)cc1 ZINC000096047372 570473624 /nfs/dbraw/zinc/47/36/24/570473624.db2.gz FAFZQMIXTRWFOI-UHFFFAOYSA-N 2 1 354.563 4.935 40 0 FJABMP c1csc(C[NH2+][C@@H]2CC[N@@H+](Cc3ccccc3)C[C@H]2c2ccccc2)c1 ZINC000004981604 570676080 /nfs/dbraw/zinc/67/60/80/570676080.db2.gz UXYJZCLJPYUZCM-XZOQPEGZSA-N 2 1 362.542 4.896 40 0 FJABMP c1ccc(C[NH2+][C@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000034086998 571085711 /nfs/dbraw/zinc/08/57/11/571085711.db2.gz MGXJQLLOZXQAEP-RPBOFIJWSA-N 2 1 356.513 4.835 40 0 FJABMP COc1ccc(-c2cccc(C[N@H+]3CCCC[C@@H]3CC[NH+](C)C)c2)cc1 ZINC000057775550 221094513 /nfs/dbraw/zinc/09/45/13/221094513.db2.gz GDSSUABGLKZROX-JOCHJYFZSA-N 2 1 352.522 4.668 40 0 FJABMP Cc1ccc(C[N@H+](Cc2cccn2-c2cc[nH+]cc2)Cc2ccncc2)cc1 ZINC000019210177 570881893 /nfs/dbraw/zinc/88/18/93/570881893.db2.gz UCKJPGSDVKCHIF-UHFFFAOYSA-N 2 1 368.484 4.778 40 0 FJABMP Cc1ccc(C[N@@H+](Cc2cccn2-c2cc[nH+]cc2)Cc2ccncc2)cc1 ZINC000019210177 570881897 /nfs/dbraw/zinc/88/18/97/570881897.db2.gz UCKJPGSDVKCHIF-UHFFFAOYSA-N 2 1 368.484 4.778 40 0 FJABMP CC(C)[NH+]1CCC(C[N@@H+](C)Cc2c3cccnc3[nH]c2C2CCCC2)CC1 ZINC000019447806 570889080 /nfs/dbraw/zinc/88/90/80/570889080.db2.gz UZSWQFFVNFSTGR-UHFFFAOYSA-N 2 1 368.569 4.773 40 0 FJABMP C[N@@H+](CC1CCCCC1)C1CCC2(CC1)C[NH+](C)Cc1ccccc1O2 ZINC000257330841 529865009 /nfs/dbraw/zinc/86/50/09/529865009.db2.gz XQGDBMHOSHNQPY-UHFFFAOYSA-N 2 1 356.554 4.704 40 0 FJABMP C[NH+](CC1CCCCC1)C1CCC2(CC1)C[N@H+](C)Cc1ccccc1O2 ZINC000257330841 529865011 /nfs/dbraw/zinc/86/50/11/529865011.db2.gz XQGDBMHOSHNQPY-UHFFFAOYSA-N 2 1 356.554 4.704 40 0 FJABMP C[NH+](CC1CCCCC1)C1CCC2(CC1)C[N@@H+](C)Cc1ccccc1O2 ZINC000257330841 529865013 /nfs/dbraw/zinc/86/50/13/529865013.db2.gz XQGDBMHOSHNQPY-UHFFFAOYSA-N 2 1 356.554 4.704 40 0 FJABMP COc1ccc(C2([NH2+]Cc3ccc(-n4cc[nH+]c4C)cc3)CCCC2)cc1 ZINC000012143849 570722088 /nfs/dbraw/zinc/72/20/88/570722088.db2.gz ILHXMNBYODMHOT-UHFFFAOYSA-N 2 1 361.489 4.748 40 0 FJABMP Cc1ccsc1C[N@H+](Cc1cccnc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000019238597 211210598 /nfs/dbraw/zinc/21/05/98/211210598.db2.gz IKJCCVIIPAJULZ-UHFFFAOYSA-N 2 1 357.567 4.763 40 0 FJABMP Cc1ccsc1C[N@@H+](Cc1cccnc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000019238597 211210603 /nfs/dbraw/zinc/21/06/03/211210603.db2.gz IKJCCVIIPAJULZ-UHFFFAOYSA-N 2 1 357.567 4.763 40 0 FJABMP COc1ccc(-c2cccc(C[N@H+]3CCCC[C@H]3CC[NH+](C)C)c2)cc1 ZINC000057775548 221094208 /nfs/dbraw/zinc/09/42/08/221094208.db2.gz GDSSUABGLKZROX-QFIPXVFZSA-N 2 1 352.522 4.668 40 0 FJABMP c1ccc(C[NH2+][C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000026440547 568648932 /nfs/dbraw/zinc/64/89/32/568648932.db2.gz MGXJQLLOZXQAEP-JWQCQUIFSA-N 2 1 356.513 4.835 40 0 FJABMP CC[NH+](CC)CCSCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000001729587 210367052 /nfs/dbraw/zinc/36/70/52/210367052.db2.gz BYDNHHBNMRLXDA-UHFFFAOYSA-N 2 1 351.947 4.765 40 0 FJABMP c1ccc(C[NH2+][C@H]2CC[N@@H+](Cc3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000245227436 526472592 /nfs/dbraw/zinc/47/25/92/526472592.db2.gz MGXJQLLOZXQAEP-DQEYMECFSA-N 2 1 356.513 4.835 40 0 FJABMP Fc1ccccc1C[NH2+][C@@H]1CC[N@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000034086983 571085482 /nfs/dbraw/zinc/08/54/82/571085482.db2.gz HSBAYIHQSCXMDL-UKILVPOCSA-N 2 1 374.503 4.974 40 0 FJABMP Fc1ccccc1C[NH2+][C@@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000034086983 571085488 /nfs/dbraw/zinc/08/54/88/571085488.db2.gz HSBAYIHQSCXMDL-UKILVPOCSA-N 2 1 374.503 4.974 40 0 FJABMP C[C@@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@H]4CC[C@]23C[N@H+]1C ZINC000004097187 204121129 /nfs/dbraw/zinc/12/11/29/204121129.db2.gz GPLGAQQQNWMVMM-QDSFDNPXSA-N 2 1 356.598 4.810 40 0 in-vitro FJABMP Fc1ccccc1C[NH2+][C@H]1CC[N@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000034086982 571085685 /nfs/dbraw/zinc/08/56/85/571085685.db2.gz HSBAYIHQSCXMDL-ZCYQVOJMSA-N 2 1 374.503 4.974 40 0 FJABMP Fc1ccccc1C[NH2+][C@H]1CC[N@@H+](Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000034086982 571085687 /nfs/dbraw/zinc/08/56/87/571085687.db2.gz HSBAYIHQSCXMDL-ZCYQVOJMSA-N 2 1 374.503 4.974 40 0 FJABMP Cc1ccc(C[NH+]2CCC3(CCC[N@@H+](Cc4ccc(C)cc4)C3)CC2)o1 ZINC000096047376 209100900 /nfs/dbraw/zinc/10/09/00/209100900.db2.gz PYVXYNMQEZQKOK-UHFFFAOYSA-N 2 1 352.522 4.775 40 0 FJABMP COc1cccc(C[NH+]2CCC3(CC[N@@H+](Cc4ccc(C)s4)C3)CC2)c1 ZINC000096046637 209100195 /nfs/dbraw/zinc/10/01/95/209100195.db2.gz UJDUHCZVWNNBCM-UHFFFAOYSA-N 2 1 370.562 4.553 40 0 FJABMP c1ccc(C[N@@H+]2C[C@@H]3C[NH+](Cc4ccc(-c5ccccc5)cc4)C[C@@H]3C2)cc1 ZINC000096245625 222099590 /nfs/dbraw/zinc/09/95/90/222099590.db2.gz NRDJASDCGQPBAS-WMPKNSHKSA-N 2 1 368.524 4.917 40 0 FJABMP c1ccc(C[NH+]2C[C@@H]3C[N@@H+](Cc4ccc(-c5ccccc5)cc4)C[C@@H]3C2)cc1 ZINC000096245625 222099594 /nfs/dbraw/zinc/09/95/94/222099594.db2.gz NRDJASDCGQPBAS-WMPKNSHKSA-N 2 1 368.524 4.917 40 0 FJABMP c1ccc(C[NH+]2C[C@@H]3C[N@H+](Cc4ccc(-c5ccccc5)cc4)C[C@@H]3C2)cc1 ZINC000096245625 222099597 /nfs/dbraw/zinc/09/95/97/222099597.db2.gz NRDJASDCGQPBAS-WMPKNSHKSA-N 2 1 368.524 4.917 40 0 FJABMP CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Br)ccc12 ZINC000001700320 570505031 /nfs/dbraw/zinc/50/50/31/570505031.db2.gz GDCDHNUYXXZRKA-AWEZNQCLSA-N 2 1 364.331 4.920 40 0 FJABMP c1csc(C[NH2+][C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)c1 ZINC000013562958 571108316 /nfs/dbraw/zinc/10/83/16/571108316.db2.gz UXYJZCLJPYUZCM-DHIUTWEWSA-N 2 1 362.542 4.896 40 0 FJABMP C[N@@H+](CC1=CCCCC1)C1CCC2(CC1)C[NH+](C)Cc1ccccc1O2 ZINC000257228804 571152366 /nfs/dbraw/zinc/15/23/66/571152366.db2.gz FVIIWDFNGXYDKO-UHFFFAOYSA-N 2 1 354.538 4.624 40 0 FJABMP C[NH+](CC1=CCCCC1)C1CCC2(CC1)C[N@H+](C)Cc1ccccc1O2 ZINC000257228804 571152369 /nfs/dbraw/zinc/15/23/69/571152369.db2.gz FVIIWDFNGXYDKO-UHFFFAOYSA-N 2 1 354.538 4.624 40 0 FJABMP C[NH+](CC1=CCCCC1)C1CCC2(CC1)C[N@@H+](C)Cc1ccccc1O2 ZINC000257228804 571152370 /nfs/dbraw/zinc/15/23/70/571152370.db2.gz FVIIWDFNGXYDKO-UHFFFAOYSA-N 2 1 354.538 4.624 40 0 FJABMP c1csc(C[NH2+][C@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)c1 ZINC000230026084 571340452 /nfs/dbraw/zinc/34/04/52/571340452.db2.gz UXYJZCLJPYUZCM-PKTZIBPZSA-N 2 1 362.542 4.896 40 0 FJABMP CC[N@H+]1Cc2ccccc2OC2(CCC([NH+](C)C[C@@H]3CC=CCC3)CC2)C1 ZINC000257245176 527992903 /nfs/dbraw/zinc/99/29/03/527992903.db2.gz IOJHWJJEEJAVOC-CKQIISDPSA-N 2 1 368.565 4.870 40 0 FJABMP CC[NH+]1Cc2ccccc2OC2(CCC([N@H+](C)C[C@@H]3CC=CCC3)CC2)C1 ZINC000257245176 527992911 /nfs/dbraw/zinc/99/29/11/527992911.db2.gz IOJHWJJEEJAVOC-CKQIISDPSA-N 2 1 368.565 4.870 40 0 FJABMP CC[NH+]1Cc2ccccc2OC2(CCC([N@@H+](C)C[C@@H]3CC=CCC3)CC2)C1 ZINC000257245176 527992917 /nfs/dbraw/zinc/99/29/17/527992917.db2.gz IOJHWJJEEJAVOC-CKQIISDPSA-N 2 1 368.565 4.870 40 0 FJABMP Cc1ccc(C[N@H+]2CCCC3(CC[NH+](Cc4ccsc4)CC3)C2)cc1 ZINC000096047374 570473668 /nfs/dbraw/zinc/47/36/68/570473668.db2.gz JVDYAFVNNSJSRP-UHFFFAOYSA-N 2 1 354.563 4.935 40 0 FJABMP c1coc(CN2CCC([N@@H+](CCc3ccccc3)Cc3ccccc3)CC2)c1 ZINC000002735045 571340697 /nfs/dbraw/zinc/34/06/97/571340697.db2.gz DYFGDINDZPITID-UHFFFAOYSA-N 2 1 374.528 4.989 40 0 FJABMP C[C@@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H]([NH+](C)C)CC[C@]5(C)[C@H]4CC[C@]23C[N@H+]1C ZINC000118917507 209348804 /nfs/dbraw/zinc/34/88/04/209348804.db2.gz GPLGAQQQNWMVMM-OCBZMFRYSA-N 2 1 356.598 4.810 40 0 in-vitro FJABMP Fc1ccccc1CN[C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000013562961 570833719 /nfs/dbraw/zinc/83/37/19/570833719.db2.gz HSBAYIHQSCXMDL-NOZRDPDXSA-N 2 1 374.503 4.974 40 0 FJABMP Fc1ccccc1C[NH2+][C@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000013562961 570833722 /nfs/dbraw/zinc/83/37/22/570833722.db2.gz HSBAYIHQSCXMDL-NOZRDPDXSA-N 2 1 374.503 4.974 40 0 FJABMP Fc1ccccc1C[NH2+][C@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000013562961 570833725 /nfs/dbraw/zinc/83/37/25/570833725.db2.gz HSBAYIHQSCXMDL-NOZRDPDXSA-N 2 1 374.503 4.974 40 0 FJABMP CC[NH+](CC)CCCCNc1cc[nH+]c2cc(Br)ccc12 ZINC000001700321 570504921 /nfs/dbraw/zinc/50/49/21/570504921.db2.gz WVSODMCSGBAHRK-UHFFFAOYSA-N 2 1 350.304 4.531 40 0 FJABMP C[NH2+]C1CCC2(CC1)C[N@@H+](Cc1cccc(Cl)c1)Cc1ccccc1O2 ZINC000019591987 570895799 /nfs/dbraw/zinc/89/57/99/570895799.db2.gz SHJBGOGYBQVYTL-UHFFFAOYSA-N 2 1 370.924 4.635 40 0 FJABMP CC[N@H+]1Cc2ccccc2OC2(CCC([NH+](C)C[C@H]3CC=CCC3)CC2)C1 ZINC000257245177 571153800 /nfs/dbraw/zinc/15/38/00/571153800.db2.gz IOJHWJJEEJAVOC-INVBSJAUSA-N 2 1 368.565 4.870 40 0 FJABMP CC[NH+]1Cc2ccccc2OC2(CCC([N@H+](C)C[C@H]3CC=CCC3)CC2)C1 ZINC000257245177 571153802 /nfs/dbraw/zinc/15/38/02/571153802.db2.gz IOJHWJJEEJAVOC-INVBSJAUSA-N 2 1 368.565 4.870 40 0 FJABMP CC[NH+]1Cc2ccccc2OC2(CCC([N@@H+](C)C[C@H]3CC=CCC3)CC2)C1 ZINC000257245177 571153803 /nfs/dbraw/zinc/15/38/03/571153803.db2.gz IOJHWJJEEJAVOC-INVBSJAUSA-N 2 1 368.565 4.870 40 0 FJABMP c1csc(C[NH2+][C@H]2CC[N@@H+](Cc3ccccc3)C[C@H]2c2ccccc2)c1 ZINC000034086981 570648161 /nfs/dbraw/zinc/64/81/61/570648161.db2.gz UXYJZCLJPYUZCM-GOTSBHOMSA-N 2 1 362.542 4.896 40 0 FJABMP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12 ZINC000008580722 207236067 /nfs/dbraw/zinc/23/60/67/207236067.db2.gz GDCDHNUYXXZRKA-CQSZACIVSA-N 2 1 364.331 4.920 40 0 FJABMP C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H]([NH+](C)C)CC[C@]5(C)[C@H]4CC[C@]23C[N@H+]1C ZINC000028539782 571192179 /nfs/dbraw/zinc/19/21/79/571192179.db2.gz GPLGAQQQNWMVMM-JLGZHIAASA-N 2 1 356.598 4.810 40 0 in-vitro FJABMP Fc1ccccc1C[NH2+][C@@H]1CC[N@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000013562959 220074334 /nfs/dbraw/zinc/07/43/34/220074334.db2.gz HSBAYIHQSCXMDL-ILBGXUMGSA-N 2 1 374.503 4.974 40 0 FJABMP Fc1ccccc1C[NH2+][C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000013562959 220074337 /nfs/dbraw/zinc/07/43/37/220074337.db2.gz HSBAYIHQSCXMDL-ILBGXUMGSA-N 2 1 374.503 4.974 40 0 FJABMP c1ccc(C[NH2+][C@@H]2CC[N@@H+](Cc3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000013564360 571303588 /nfs/dbraw/zinc/30/35/88/571303588.db2.gz MGXJQLLOZXQAEP-LOSJGSFVSA-N 2 1 356.513 4.835 40 0 FJABMP