smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cc(N2CC[NH2+]CC2)ccc1CN1CC[C@H]2C[NH2+]CC[C@H]21 ZINC001222620271 880607128 /nfs/dbraw/zinc/60/71/28/880607128.db2.gz KFXDLIBSWLZVIP-FUHWJXTLSA-N 2 3 300.450 1.280 20 10 DDCDHP C[N@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)[C@@H]1CCCC[C@@H]1N ZINC001236217204 889146537 /nfs/dbraw/zinc/14/65/37/889146537.db2.gz NPAYWCVUPWXDKZ-ZWKOTPCHSA-N 2 3 302.466 1.798 20 10 DDCDHP C[N@@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)[C@@H]1CCCC[C@@H]1N ZINC001236217204 889146542 /nfs/dbraw/zinc/14/65/42/889146542.db2.gz NPAYWCVUPWXDKZ-ZWKOTPCHSA-N 2 3 302.466 1.798 20 10 DDCDHP COc1cc(CN2CCC(C[NH3+])CC2)cc(C[NH+](C)C)c1O ZINC001205040809 871339409 /nfs/dbraw/zinc/33/94/09/871339409.db2.gz ISIFTKBFQWUWFL-UHFFFAOYSA-N 2 3 307.438 1.633 20 10 DDCDHP C[C@H]1CC[C@@H](C[NH3+])N(Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205844833 871857825 /nfs/dbraw/zinc/85/78/25/871857825.db2.gz YMORCAPIGVAPLJ-YOEHRIQHSA-N 2 3 318.465 1.361 20 10 DDCDHP C[C@H]1CC[C@@H](C[NH3+])N1Cc1ccc(N2CC[NH2+]CC2)cc1O ZINC001205083726 871357805 /nfs/dbraw/zinc/35/78/05/871357805.db2.gz YJKGORMNOUOWKK-BBRMVZONSA-N 2 3 304.438 1.113 20 10 DDCDHP NC[C@@]1(F)CCCC[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2)C1 ZINC001206351564 872243775 /nfs/dbraw/zinc/24/37/75/872243775.db2.gz FGWRADNEQLQIAC-SFHVURJKSA-N 2 3 320.456 1.749 20 10 DDCDHP NC[C@@]1(F)CCCC[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2)C1 ZINC001206351564 872243794 /nfs/dbraw/zinc/24/37/94/872243794.db2.gz FGWRADNEQLQIAC-SFHVURJKSA-N 2 3 320.456 1.749 20 10 DDCDHP NC[C@]1(F)CCCC[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2)C1 ZINC001206351563 872244772 /nfs/dbraw/zinc/24/47/72/872244772.db2.gz FGWRADNEQLQIAC-GOSISDBHSA-N 2 3 320.456 1.749 20 10 DDCDHP NC[C@]1(F)CCCC[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2)C1 ZINC001206351563 872244787 /nfs/dbraw/zinc/24/47/87/872244787.db2.gz FGWRADNEQLQIAC-GOSISDBHSA-N 2 3 320.456 1.749 20 10 DDCDHP C[N@@H+](Cc1cc2c(cc1[O-])OCC[NH2+]C2)CC1CC[NH2+]CC1 ZINC001235431953 888637272 /nfs/dbraw/zinc/63/72/72/888637272.db2.gz FJZMYCAUTGKGOI-UHFFFAOYSA-N 2 3 305.422 1.306 20 10 DDCDHP C[N@H+](Cc1cc2c(cc1[O-])OCC[NH2+]C2)CC1CC[NH2+]CC1 ZINC001235431953 888637277 /nfs/dbraw/zinc/63/72/77/888637277.db2.gz FJZMYCAUTGKGOI-UHFFFAOYSA-N 2 3 305.422 1.306 20 10 DDCDHP c1cc(N2CC[NH2+]CC2)ccc1CN1C[C@H]2C[NH2+]CC[C@@H]2C1 ZINC001235939579 889022345 /nfs/dbraw/zinc/02/23/45/889022345.db2.gz PXBIUMRZGZOQMO-IAGOWNOFSA-N 2 3 300.450 1.138 20 10 DDCDHP N[C@H]1CCCC[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205939375 871939169 /nfs/dbraw/zinc/93/91/69/871939169.db2.gz QKTORDVWAVJMOU-HNNXBMFYSA-N 2 3 304.438 1.115 20 10 DDCDHP N[C@H]1CCCC[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205939375 871939177 /nfs/dbraw/zinc/93/91/77/871939177.db2.gz QKTORDVWAVJMOU-HNNXBMFYSA-N 2 3 304.438 1.115 20 10 DDCDHP CCN(Cc1ccc(N2CC[NH2+]CC2)cc1)C[C@@H]1CC[NH2+]C1 ZINC001236409078 889226206 /nfs/dbraw/zinc/22/62/06/889226206.db2.gz RLQCJQNGXXGASQ-QGZVFWFLSA-N 2 3 302.466 1.528 20 10 DDCDHP C[C@@]1(C[NH3+])CCCN(Cc2ccc(N3CC[NH2+]CC3)cc2)C1 ZINC001237059799 889486451 /nfs/dbraw/zinc/48/64/51/889486451.db2.gz VKDZYPMQBSBETR-SFHVURJKSA-N 2 3 302.466 1.657 20 10 DDCDHP C[C@H]1CCN(Cc2ccc(N3CC[NH2+]CC3)cc2)C[C@@H]1C[NH3+] ZINC001205304259 871489123 /nfs/dbraw/zinc/48/91/23/871489123.db2.gz NJLCYXNHKGZLJN-RDJZCZTQSA-N 2 3 302.466 1.513 20 10 DDCDHP CCN1CCN(c2ccc(C[NH+]3CCC(C[NH3+])CC3)cc2)CC1 ZINC001205041646 871340478 /nfs/dbraw/zinc/34/04/78/871340478.db2.gz ZLKHIJVMFMTTSC-UHFFFAOYSA-N 2 3 316.493 1.999 20 10 DDCDHP C[N@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)[C@H]1CCCC[C@H]1N ZINC001236217197 889147130 /nfs/dbraw/zinc/14/71/30/889147130.db2.gz NPAYWCVUPWXDKZ-MSOLQXFVSA-N 2 3 302.466 1.798 20 10 DDCDHP C[N@@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)[C@H]1CCCC[C@H]1N ZINC001236217197 889147135 /nfs/dbraw/zinc/14/71/35/889147135.db2.gz NPAYWCVUPWXDKZ-MSOLQXFVSA-N 2 3 302.466 1.798 20 10 DDCDHP c1cc(N2CC[NH2+]CC2)ccc1CN1C[C@@H]2CC[NH2+]C[C@@H]2C1 ZINC001235939577 889022987 /nfs/dbraw/zinc/02/29/87/889022987.db2.gz PXBIUMRZGZOQMO-DLBZAZTESA-N 2 3 300.450 1.138 20 10 DDCDHP C[C@H]1CC[C@H](C[NH3+])N(Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205844832 871859382 /nfs/dbraw/zinc/85/93/82/871859382.db2.gz YMORCAPIGVAPLJ-WMLDXEAASA-N 2 3 318.465 1.361 20 10 DDCDHP C[NH2+]C[C@@H]1CCCN(Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205016882 871326163 /nfs/dbraw/zinc/32/61/63/871326163.db2.gz LJOHGYSGGGPYID-HNNXBMFYSA-N 2 3 318.465 1.233 20 10 DDCDHP C[C@@H]1CC[C@@H](C[NH3+])N(Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205844830 871858737 /nfs/dbraw/zinc/85/87/37/871858737.db2.gz YMORCAPIGVAPLJ-PBHICJAKSA-N 2 3 318.465 1.361 20 10 DDCDHP c1cc(N2CC[NH2+]CC2)ccc1CN1C[C@H]2CC[NH2+]C[C@H]2C1 ZINC001235939583 889025900 /nfs/dbraw/zinc/02/59/00/889025900.db2.gz PXBIUMRZGZOQMO-SJORKVTESA-N 2 3 300.450 1.138 20 10 DDCDHP c1cc(N2CC[NH2+]CC2)ccc1CN1C[C@@H]2CC[NH2+]C[C@H]2C1 ZINC001235939581 889025571 /nfs/dbraw/zinc/02/55/71/889025571.db2.gz PXBIUMRZGZOQMO-IRXDYDNUSA-N 2 3 300.450 1.138 20 10 DDCDHP [NH3+]CC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1cc2c(cc1[O-])OCC[NH2+]C2 ZINC001237082124 889498673 /nfs/dbraw/zinc/49/86/73/889498673.db2.gz POIAQNGKDCZXHN-SFESLNEESA-N 2 3 317.433 1.576 20 10 DDCDHP [NH3+]CC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cc2c(cc1[O-])OCC[NH2+]C2 ZINC001237082124 889498683 /nfs/dbraw/zinc/49/86/83/889498683.db2.gz POIAQNGKDCZXHN-SFESLNEESA-N 2 3 317.433 1.576 20 10 DDCDHP CCCN(Cc1ccc(N2CC[NH2+]CC2)cc1)C[C@@H]1CC[NH2+]C1 ZINC001236835886 889378377 /nfs/dbraw/zinc/37/83/77/889378377.db2.gz QLNVXKASNZHYEQ-GOSISDBHSA-N 2 3 316.493 1.918 20 10 DDCDHP Oc1cc2c(cc1C[N@@H+]1CCC3(C1)CC[NH2+]CC3)CNCCO2 ZINC001235091556 888407455 /nfs/dbraw/zinc/40/74/55/888407455.db2.gz FLARYJTXGPULAP-UHFFFAOYSA-N 2 3 317.433 1.450 20 10 DDCDHP Oc1cc2c(cc1C[N@H+]1CCC3(C1)CC[NH2+]CC3)CNCCO2 ZINC001235091556 888407462 /nfs/dbraw/zinc/40/74/62/888407462.db2.gz FLARYJTXGPULAP-UHFFFAOYSA-N 2 3 317.433 1.450 20 10 DDCDHP [NH3+][C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccc(N2CC[NH2+]CC2)cc1 ZINC001235809748 888967276 /nfs/dbraw/zinc/96/72/76/888967276.db2.gz IJSCAOHEFOLTLE-VBUUOAMHSA-N 2 3 300.450 1.550 20 10 DDCDHP CCN1CCN(c2ccc(C[N@@H+]3C[C@H](C)[C@H](C[NH3+])C3)cc2)CC1 ZINC001205140276 871391795 /nfs/dbraw/zinc/39/17/95/871391795.db2.gz FLTIMAZXHMQUEN-FUHWJXTLSA-N 2 3 316.493 1.855 20 10 DDCDHP CCN1CCN(c2ccc(C[N@H+]3C[C@H](C)[C@H](C[NH3+])C3)cc2)CC1 ZINC001205140276 871391812 /nfs/dbraw/zinc/39/18/12/871391812.db2.gz FLTIMAZXHMQUEN-FUHWJXTLSA-N 2 3 316.493 1.855 20 10 DDCDHP C[C@H]1CCN(Cc2ccc(N3CC[NH2+]CC3)cc2)C[C@H]1C[NH3+] ZINC001205304256 871489324 /nfs/dbraw/zinc/48/93/24/871489324.db2.gz NJLCYXNHKGZLJN-DOTOQJQBSA-N 2 3 302.466 1.513 20 10 DDCDHP Oc1cc2c(cc1C[N@H+]1C[C@@H]3CC[NH2+]CC[C@@H]3C1)CNCCO2 ZINC001236321975 889186680 /nfs/dbraw/zinc/18/66/80/889186680.db2.gz YUPOAQCUXYNRHI-OKILXGFUSA-N 2 3 317.433 1.306 20 10 DDCDHP Oc1cc2c(cc1C[N@@H+]1C[C@@H]3CC[NH2+]CC[C@@H]3C1)CNCCO2 ZINC001236321975 889186689 /nfs/dbraw/zinc/18/66/89/889186689.db2.gz YUPOAQCUXYNRHI-OKILXGFUSA-N 2 3 317.433 1.306 20 10 DDCDHP CCCN(Cc1ccc(N2CC[NH2+]CC2)cc1)C[C@H]1CC[NH2+]C1 ZINC001236835896 889378156 /nfs/dbraw/zinc/37/81/56/889378156.db2.gz QLNVXKASNZHYEQ-SFHVURJKSA-N 2 3 316.493 1.918 20 10 DDCDHP CC1([NH3+])CCN(Cc2ccc(N3CC[NH2+]CC3)cc2O)CC1 ZINC001235749994 888924837 /nfs/dbraw/zinc/92/48/37/888924837.db2.gz YKNHAWYNAQULQF-UHFFFAOYSA-N 2 3 304.438 1.115 20 10 DDCDHP C[C@]1(C[NH3+])CCCN(Cc2ccc(N3CC[NH2+]CC3)cc2)C1 ZINC001237059798 889486607 /nfs/dbraw/zinc/48/66/07/889486607.db2.gz VKDZYPMQBSBETR-GOSISDBHSA-N 2 3 302.466 1.657 20 10 DDCDHP Oc1cc2c(cc1C[N@H+]1CC[C@H]3C[NH2+]C[C@H]3CC1)CNCCO2 ZINC001222629236 880610656 /nfs/dbraw/zinc/61/06/56/880610656.db2.gz FQBCAANHPCKKMQ-OKILXGFUSA-N 2 3 317.433 1.306 20 10 DDCDHP Oc1cc2c(cc1C[N@@H+]1CC[C@H]3C[NH2+]C[C@H]3CC1)CNCCO2 ZINC001222629236 880610663 /nfs/dbraw/zinc/61/06/63/880610663.db2.gz FQBCAANHPCKKMQ-OKILXGFUSA-N 2 3 317.433 1.306 20 10 DDCDHP C[C@@H]1CCN(Cc2ccc(N3CC[NH2+]CC3)cc2)C[C@H]1C[NH3+] ZINC001205304257 871490171 /nfs/dbraw/zinc/49/01/71/871490171.db2.gz NJLCYXNHKGZLJN-NVXWUHKLSA-N 2 3 302.466 1.513 20 10 DDCDHP C[N@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)[C@@H]1CCCC[C@H]1N ZINC001236217199 889145340 /nfs/dbraw/zinc/14/53/40/889145340.db2.gz NPAYWCVUPWXDKZ-QZTJIDSGSA-N 2 3 302.466 1.798 20 10 DDCDHP C[N@@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)[C@@H]1CCCC[C@H]1N ZINC001236217199 889145348 /nfs/dbraw/zinc/14/53/48/889145348.db2.gz NPAYWCVUPWXDKZ-QZTJIDSGSA-N 2 3 302.466 1.798 20 10 DDCDHP C[C@@H]1CCN(Cc2ccc(N3CC[NH2+]CC3)cc2)C[C@@H]1C[NH3+] ZINC001205304261 871490206 /nfs/dbraw/zinc/49/02/06/871490206.db2.gz NJLCYXNHKGZLJN-WBVHZDCISA-N 2 3 302.466 1.513 20 10 DDCDHP [NH3+]C1C[C@H]2CC[C@@H](C1)N2Cc1ccc(N2CC[NH2+]CC2)cc1 ZINC001235776372 888939038 /nfs/dbraw/zinc/93/90/38/888939038.db2.gz IJSCAOHEFOLTLE-ZNXRZULTSA-N 2 3 300.450 1.550 20 10 DDCDHP C[N@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)[C@H]1CCCC[C@@H]1N ZINC001236217201 889146978 /nfs/dbraw/zinc/14/69/78/889146978.db2.gz NPAYWCVUPWXDKZ-ROUUACIJSA-N 2 3 302.466 1.798 20 10 DDCDHP C[N@@H+](Cc1ccc(N2CC[NH2+]CC2)cc1)[C@H]1CCCC[C@@H]1N ZINC001236217201 889146983 /nfs/dbraw/zinc/14/69/83/889146983.db2.gz NPAYWCVUPWXDKZ-ROUUACIJSA-N 2 3 302.466 1.798 20 10 DDCDHP C[C@@H]1CC[C@H](C[NH3+])N(Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205844831 871857984 /nfs/dbraw/zinc/85/79/84/871857984.db2.gz YMORCAPIGVAPLJ-RHSMWYFYSA-N 2 3 318.465 1.361 20 10 DDCDHP C[NH2+]C[C@H]1CCCN(Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205016885 871325052 /nfs/dbraw/zinc/32/50/52/871325052.db2.gz LJOHGYSGGGPYID-OAHLLOKOSA-N 2 3 318.465 1.233 20 10 DDCDHP N[C@@H]1CCCC[N@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205939377 871941545 /nfs/dbraw/zinc/94/15/45/871941545.db2.gz QKTORDVWAVJMOU-OAHLLOKOSA-N 2 3 304.438 1.115 20 10 DDCDHP N[C@@H]1CCCC[N@@H+](Cc2ccc(N3CC[NH2+]CC3)cc2O)C1 ZINC001205939377 871941562 /nfs/dbraw/zinc/94/15/62/871941562.db2.gz QKTORDVWAVJMOU-OAHLLOKOSA-N 2 3 304.438 1.115 20 10 DDCDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@@H+]1CCCC12CCNCC2 ZINC001235143995 888435158 /nfs/dbraw/zinc/43/51/58/888435158.db2.gz HPLZTMSXPBENKC-UHFFFAOYSA-N 2 3 314.477 1.814 20 10 DDCDHP c1cc(N2CC[NH2+]CC2)ccc1C[N@H+]1CCCC12CCNCC2 ZINC001235143995 888435167 /nfs/dbraw/zinc/43/51/67/888435167.db2.gz HPLZTMSXPBENKC-UHFFFAOYSA-N 2 3 314.477 1.814 20 10 DDCDHP CCN(Cc1ccc(N2CC[NH2+]CC2)cc1)C1CC[NH2+]CC1 ZINC001235760748 888935056 /nfs/dbraw/zinc/93/50/56/888935056.db2.gz JZIKLIPMWWJVMU-UHFFFAOYSA-N 2 3 302.466 1.670 20 10 DDCDHP [NH3+][C@@H]1[C@@H]2CC[C@H]1CN(Cc1ccc(N3CC[NH2+]CC3)cc1)C2 ZINC001235960781 889031709 /nfs/dbraw/zinc/03/17/09/889031709.db2.gz ZLPXXNDPOJCEPE-ALXJQNPVSA-N 2 3 300.450 1.265 20 10 DDCDHP C[N@H+](CCC1CC[NH2+]CC1)Cc1cc2c(cc1[O-])OCC[NH2+]C2 ZINC001235717568 888911409 /nfs/dbraw/zinc/91/14/09/888911409.db2.gz KMBZFQRPUWMERA-UHFFFAOYSA-N 2 3 319.449 1.696 20 10 DDCDHP C[N@@H+](CCC1CC[NH2+]CC1)Cc1cc2c(cc1[O-])OCC[NH2+]C2 ZINC001235717568 888911416 /nfs/dbraw/zinc/91/14/16/888911416.db2.gz KMBZFQRPUWMERA-UHFFFAOYSA-N 2 3 319.449 1.696 20 10 DDCDHP CCN(Cc1ccc(N2CC[NH2+]CC2)cc1)C[C@H]1CC[NH2+]C1 ZINC001236409077 889225588 /nfs/dbraw/zinc/22/55/88/889225588.db2.gz RLQCJQNGXXGASQ-KRWDZBQOSA-N 2 3 302.466 1.528 20 10 DDCDHP