smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)COc1cccc(C[N@@H+]2CCCN(c3ccc4c(c3)OCCO4)CC2)c1 ZINC000012143998 204375089 /nfs/dbraw/zinc/37/50/89/204375089.db2.gz UYCABYDKQZGLLY-UHFFFAOYSA-N 1 0 397.475 2.034 40 10 GECBRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCCCOc2ccc(N)cc2)c1 ZINC000001701929 570267077 /nfs/dbraw/zinc/26/70/77/570267077.db2.gz NTPROZRRLDVEFJ-UHFFFAOYSA-N 1 0 382.468 2.302 40 10 GECBRO [NH3+]CCC(=O)O[C@@H]1CCCc2c(O)c3c(c(O)c21)C(=O)c1ccccc1C3=O ZINC000006583057 204185165 /nfs/dbraw/zinc/18/51/65/204185165.db2.gz MOUNDAWETWVILR-CYBMUJFWSA-N 1 0 381.384 2.143 40 10 GECBRO CN(CCO)c1ccc(C[N@@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)cc1 ZINC000072339858 205327172 /nfs/dbraw/zinc/32/71/72/205327172.db2.gz BBCVSVDHSHGHPD-UHFFFAOYSA-N 1 0 391.475 2.231 40 10 GECBRO Cc1cc(F)ccc1S(=O)(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000049740696 570665231 /nfs/dbraw/zinc/66/52/31/570665231.db2.gz SEGCAYIGLVBTEK-UHFFFAOYSA-N 1 0 377.485 2.364 40 10 GECBRO CN(C)c1ccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc1 ZINC000019584967 571015187 /nfs/dbraw/zinc/01/51/87/571015187.db2.gz ZLCPTHLWVDKUSN-GOSISDBHSA-N 1 0 397.523 2.052 40 10 GECBRO [NH3+]CCC(=O)O[C@H]1CCCc2c(O)c3c(c(O)c21)C(=O)c1ccccc1C3=O ZINC000005124896 204112714 /nfs/dbraw/zinc/11/27/14/204112714.db2.gz MOUNDAWETWVILR-ZDUSSCGKSA-N 1 0 381.384 2.143 40 10 GECBRO Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@H]2c1c(O)ccc2ccccc21 ZINC000104279869 570300566 /nfs/dbraw/zinc/30/05/66/570300566.db2.gz BYHKGJVLAFKMAQ-LJQANCHMSA-N 1 0 391.431 2.071 40 10 GECBRO CCOc1ccc(/C=C2\SC(=S)N(CC(=O)OCC[NH+](C)C)C2=O)cc1 ZINC000005375984 204129213 /nfs/dbraw/zinc/12/92/13/204129213.db2.gz DKBQPNTXJFKCSF-PTNGSMBKSA-N 1 0 394.518 2.391 40 10 GECBRO C[NH+]1CCN(c2ccc(CNC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)CC1 ZINC000217934250 136203477 /nfs/dbraw/zinc/20/34/77/136203477.db2.gz JBHMPHHQPFZXBV-WEVVVXLNSA-N 1 0 379.460 2.497 40 10 GECBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3ccccc3F)cc2)CC1 ZINC000216948835 570310392 /nfs/dbraw/zinc/31/03/92/570310392.db2.gz LNUMBVLAJTZXFR-UHFFFAOYSA-N 1 0 377.485 2.197 40 10 GECBRO Cc1ccc(O)c(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)c1 ZINC000019133450 570958378 /nfs/dbraw/zinc/95/83/78/570958378.db2.gz ZGOLKTFHLROXNY-MRXNPFEDSA-N 1 0 384.480 2.000 40 10 GECBRO C[NH+](C)CCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccncc2)n1 ZINC000329008996 206241106 /nfs/dbraw/zinc/24/11/06/206241106.db2.gz LUEYWIMMZKYJDZ-UHFFFAOYSA-N 1 0 384.871 2.459 40 10 GECBRO C[NH+](C)CCNC(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000054361025 209112030 /nfs/dbraw/zinc/11/20/30/209112030.db2.gz NTHTZNWWRBCTCW-LCYFTJDESA-N 1 0 383.926 2.219 40 10 GECBRO Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@@H]2c1c(O)ccc2ccccc21 ZINC000104279863 570300634 /nfs/dbraw/zinc/30/06/34/570300634.db2.gz BYHKGJVLAFKMAQ-IBGZPJMESA-N 1 0 391.431 2.071 40 10 GECBRO C[NH+](C)CCNc1nc(Nc2cc(Cl)ccc2O)cc(C(F)(F)F)n1 ZINC000329023077 206240825 /nfs/dbraw/zinc/24/08/25/206240825.db2.gz OSDPZPYVVIGGRT-UHFFFAOYSA-N 1 0 375.782 2.415 40 10 GECBRO C[NH+]1CCN(c2ccc(CNC(=O)CCc3ccc4c(c3)OCCO4)cc2)CC1 ZINC000222648347 136204888 /nfs/dbraw/zinc/20/48/88/136204888.db2.gz UBXPRWOSQQZDRT-UHFFFAOYSA-N 1 0 395.503 2.459 40 10 GECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3cccc(N4CCCC4=O)c3)cc2)CC1 ZINC000219218349 536421345 /nfs/dbraw/zinc/42/13/45/536421345.db2.gz GGUPDQJRYGQNBC-UHFFFAOYSA-N 1 0 392.503 2.495 40 10 GECBRO CC[C@H]1C[N@H+](Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)N1CCOCC1 ZINC000005433628 560201929 /nfs/dbraw/zinc/20/19/29/560201929.db2.gz YRWAXGDJGNGPDA-IRXDYDNUSA-N 1 0 376.497 2.498 40 10 biogenic,in-vitro GECBRO COc1ccc(C[N@@H+]2CCc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c3C2)c(O)c1 ZINC000072347477 136168890 /nfs/dbraw/zinc/16/88/90/136168890.db2.gz NSELWRAKBWRQKV-CQSZACIVSA-N 1 0 384.480 2.279 40 10 GECBRO COc1ccc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)[nH]c(=O)c3C2)c(O)c1 ZINC000012183084 570619989 /nfs/dbraw/zinc/61/99/89/570619989.db2.gz YNRZIUWOHFMEEW-UHFFFAOYSA-N 1 0 384.480 2.279 40 10 GECBRO Cc1cc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1F ZINC000049740695 570665221 /nfs/dbraw/zinc/66/52/21/570665221.db2.gz XIQDDYFTLQEREI-UHFFFAOYSA-N 1 0 377.485 2.364 40 10 GECBRO COc1ccc(N2CCC(O)(C[N@@H+]3CC[C@@H]4NC(=O)CCCC[C@H]43)CC2)cc1 ZINC000585283432 570251686 /nfs/dbraw/zinc/25/16/86/570251686.db2.gz OGZRGWMDKBNECM-VQTJNVASSA-N 1 0 387.524 2.160 40 10 GECBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3ccc(F)cc3)cc2)CC1 ZINC000049740710 570665136 /nfs/dbraw/zinc/66/51/36/570665136.db2.gz ZKYVROFHNWPBEE-UHFFFAOYSA-N 1 0 377.485 2.197 40 10 GECBRO C=C1[NH+]=C(SCC(=O)OC)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408991322 570690084 /nfs/dbraw/zinc/69/00/84/570690084.db2.gz QDRYHUIOTLFQQA-QGZVFWFLSA-N 1 0 391.493 2.496 40 10 GECBRO COc1ccc(N2CCC[N@H+](Cc3ccnc(N4CCOCC4)n3)CC2)cc1 ZINC000019556383 210261050 /nfs/dbraw/zinc/26/10/50/210261050.db2.gz TULARYJIECWMKB-UHFFFAOYSA-N 1 0 383.496 2.034 40 10 GECBRO C[NH+](C)CCNC(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000054361031 212059854 /nfs/dbraw/zinc/05/98/54/212059854.db2.gz ZAEWMSHIXQOIID-LCYFTJDESA-N 1 0 383.926 2.219 40 10 GECBRO Oc1ccccc1C[NH+]1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 ZINC000225468116 560043244 /nfs/dbraw/zinc/04/32/44/560043244.db2.gz VHNMGCQVAIFCLH-UHFFFAOYSA-N 1 0 389.521 2.165 40 10 biogenic,in-vitro GECBRO Oc1ccccc1CN1CC2(C1)C[N@H+](Cc1ccccc1)C[C@@H]1COCCN12 ZINC000604381570 570352570 /nfs/dbraw/zinc/35/25/70/570352570.db2.gz HTHRBBWPWLQBDB-OAQYLSRUSA-N 1 0 379.504 2.163 40 10 biogenic,in-vitro GECBRO COCCC(=O)N1CCC(C[N@@H+]2CCCN(c3ccc(OC)cc3)CC2)CC1 ZINC000072338549 211093306 /nfs/dbraw/zinc/09/33/06/211093306.db2.gz CKECZXOWBWILOT-UHFFFAOYSA-N 1 0 389.540 2.482 40 10 GECBRO COc1cc(OC)cc(OCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000217010701 570311040 /nfs/dbraw/zinc/31/10/40/570311040.db2.gz UATLZGKPZKKKGS-UHFFFAOYSA-N 1 0 399.491 2.151 40 10 GECBRO O=C(NCC[NH2+]CCO)c1cccc(Nc2cc(O)c(O)c3ccccc23)c1 ZINC000001694535 209336812 /nfs/dbraw/zinc/33/68/12/209336812.db2.gz PULFVKBYDWPFNL-UHFFFAOYSA-N 1 0 381.432 2.306 40 10 GECBRO COc1ccc(C[N@@H+]2CCc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c3C2)c(O)c1 ZINC000072347478 136169043 /nfs/dbraw/zinc/16/90/43/136169043.db2.gz NSELWRAKBWRQKV-AWEZNQCLSA-N 1 0 384.480 2.279 40 10 GECBRO COCC(=O)N[C@H]1[C@H](c2ccccc2)[N@H+](Cc2ccccc2O)CC[C@@]1(C)O ZINC000604383357 570353964 /nfs/dbraw/zinc/35/39/64/570353964.db2.gz ZZOZGSBZZJUFKT-FDFHNCONSA-N 1 0 384.476 2.221 40 10 biogenic,in-vitro GECBRO COc1ccc(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1OC ZINC000004362569 570371096 /nfs/dbraw/zinc/37/10/96/570371096.db2.gz XTVAWHGNKOQMAG-UHFFFAOYSA-N 1 0 383.492 2.315 40 10 GECBRO C=C1[NH+]=C(SCC(=O)OC)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408991320 570690150 /nfs/dbraw/zinc/69/01/50/570690150.db2.gz QDRYHUIOTLFQQA-KRWDZBQOSA-N 1 0 391.493 2.496 40 10 GECBRO CN(C)c1ccc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc1 ZINC000019584969 571015076 /nfs/dbraw/zinc/01/50/76/571015076.db2.gz ZLCPTHLWVDKUSN-SFHVURJKSA-N 1 0 397.523 2.052 40 10 GECBRO C[NH+](C)CCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2cccnc2)n1 ZINC000328973710 212091107 /nfs/dbraw/zinc/09/11/07/212091107.db2.gz FCYWWVDDLJZODL-UHFFFAOYSA-N 1 0 384.871 2.459 40 10 GECBRO C[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2C[N@H+](Cc3ccccc3O)CCN21 ZINC000253403954 212135877 /nfs/dbraw/zinc/13/58/77/212135877.db2.gz QRZOFOHJTJQYQW-GMAHTHKFSA-N 1 0 381.520 2.145 40 10 biogenic,in-vitro GECBRO C[NH+](C)CCNc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccn2)n1 ZINC000329042569 212094656 /nfs/dbraw/zinc/09/46/56/212094656.db2.gz SOAFRZHGTTWSOU-UHFFFAOYSA-N 1 0 384.871 2.459 40 10 GECBRO Cc1ccc(O)c(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)c1 ZINC000019133453 221399744 /nfs/dbraw/zinc/39/97/44/221399744.db2.gz ZGOLKTFHLROXNY-INIZCTEOSA-N 1 0 384.480 2.000 40 10 GECBRO [NH3+]C1CCN(C(=O)c2cnn3c2[nH]c(CCc2ccc(Cl)cc2)cc3=O)CC1 ZINC000257273904 570773892 /nfs/dbraw/zinc/77/38/92/570773892.db2.gz NIRRTLBGYZGTQH-UHFFFAOYSA-N 1 0 399.882 2.437 40 10 GECBRO