smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OC)[C@@]13CC[N+]4([O-])CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@H]6[C@H]5C[C@@H]34 ZINC000095099042 291207815 /nfs/dbraw/zinc/20/78/15/291207815.db2.gz HHHQMKWPZAYIAE-HUYCKVNHSA-N 0 0 410.470 2.122 1 5 biogenic,in-vitro HEBFRN Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000004701259 558906637 /nfs/dbraw/zinc/90/66/37/558906637.db2.gz RWBCCWNGHNUCIL-SLDRDFCHSA-N 0 0 414.414 2.050 1 5 HEBFRN COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c2c1[C@@H](O)[C@H]1OC1(C)C ZINC000014587138 571712784 /nfs/dbraw/zinc/71/27/84/571712784.db2.gz LROWEGBUANNUOY-UYAOXDASSA-N 0 0 401.415 2.331 1 5 endogenous,in-man HEBFRN CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCC[N@+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1/OC(=O)C(C)=C1OC)O4 ZINC000253995129 717169465 /nfs/dbraw/zinc/16/94/65/717169465.db2.gz GQHSQVDONZAQMO-SKHVDNFHSA-N 0 0 421.490 2.463 1 5 HEBFRN Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000004701262 558906614 /nfs/dbraw/zinc/90/66/14/558906614.db2.gz RWBCCWNGHNUCIL-FTUNRGFVSA-N 0 0 414.414 2.050 1 5 HEBFRN COc1cc2c(cc1OC)[C@]13CC[N+]4([O-])CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@@H]34 ZINC000043191356 291207809 /nfs/dbraw/zinc/20/78/09/291207809.db2.gz HHHQMKWPZAYIAE-HBRQZTIQSA-N 0 0 410.470 2.122 1 5 biogenic,in-vitro HEBFRN COc1cc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3CC=C(Cl)C[C@@H]3C2=O)ccc1[N+](=O)[O-] ZINC000100274389 559190550 /nfs/dbraw/zinc/19/05/50/559190550.db2.gz BCWBMOADFUDQBC-WQAKAFBOSA-N 0 0 407.810 2.448 1 5 HEBFRN COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3([O-])CC[C@@]4(C(=O)Nc5cc(OC)ccc54)[C@@H]3C[C@H]12 ZINC000013380867 717107839 /nfs/dbraw/zinc/10/78/39/717107839.db2.gz QDZUYUXTMUWNGQ-FQGLILEUSA-N 0 0 414.458 2.084 1 5 HEBFRN C/C=C1\C[N+]2([O-])[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(C)=O ZINC000059204194 717131457 /nfs/dbraw/zinc/13/14/57/717131457.db2.gz LJZSPOANDHXTKX-NLRBGIHJSA-N 0 0 424.497 2.283 1 5 HEBFRN COC/C=C1\C[N+]2([O-])[C@H]3C[C@]45c6c(cc7c(c6OC)OCO7)N=C4OC[C@H]3[C@H]1C[C@@H]52 ZINC000071295678 717133255 /nfs/dbraw/zinc/13/32/55/717133255.db2.gz FQANJORSAXRKGA-SOFUXURLSA-N 0 0 412.442 2.414 1 5 HEBFRN COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC[C@@H](C(N)=O)C3)c21 ZINC000013478397 132455808 /nfs/dbraw/zinc/45/58/08/132455808.db2.gz ATUZXWVYAJNCKD-ZGSOTFDTSA-N 0 0 411.418 2.126 1 5 HEBFRN COc1cc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)ccc1[N+](=O)[O-] ZINC000005041861 559235584 /nfs/dbraw/zinc/23/55/84/559235584.db2.gz BCWBMOADFUDQBC-ICCXJUOJSA-N 0 0 407.810 2.448 1 5 HEBFRN COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC[C@H](C(N)=O)C3)c21 ZINC000003814471 132268892 /nfs/dbraw/zinc/26/88/92/132268892.db2.gz ATUZXWVYAJNCKD-AWPPVZKDSA-N 0 0 411.418 2.126 1 5 HEBFRN COC/C=C1\C[N@+]2([O-])[C@H]3C[C@]45c6c(cc7c(c6OC)OCO7)N=C4OC[C@H]3[C@H]1C[C@@H]52 ZINC000254042398 717169420 /nfs/dbraw/zinc/16/94/20/717169420.db2.gz FQANJORSAXRKGA-YQRDQBTASA-N 0 0 412.442 2.414 1 5 HEBFRN COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c2c1[C@@H](O)[C@@H]1OC1(C)C ZINC000014587134 571712897 /nfs/dbraw/zinc/71/28/97/571712897.db2.gz LROWEGBUANNUOY-QUCCMNQESA-N 0 0 401.415 2.331 1 5 endogenous,in-man HEBFRN CC[C@H]1C[N+]2([O-])CC[C@@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000238780027 717163459 /nfs/dbraw/zinc/16/34/59/717163459.db2.gz HCQVWPGBVSDMKL-YFZAKHCJSA-N 0 0 416.474 2.418 1 5 HEBFRN CC[C@@H](O)[C@@H]1CC[C@H]2O[C@@]34CCC[N+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4 ZINC000095914160 291204631 /nfs/dbraw/zinc/20/46/31/291204631.db2.gz GQHSQVDONZAQMO-SQUWUYDVSA-N 0 0 421.490 2.463 1 5 biogenic,in-vitro HEBFRN COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c2c1[C@H](O)[C@H]1OC1(C)C ZINC000014587140 571712947 /nfs/dbraw/zinc/71/29/47/571712947.db2.gz LROWEGBUANNUOY-AZUAARDMSA-N 0 0 401.415 2.331 1 5 endogenous,in-man HEBFRN COc1c2c(c3oc(=O)c4c(OC)c(OC)c(OC)c5oc(=O)c1c3c54)OCO2 ZINC000005998712 291206778 /nfs/dbraw/zinc/20/67/78/291206778.db2.gz PMZJAAPNTLEPIL-UHFFFAOYSA-N 0 0 402.311 2.254 1 5 biogenic,in-vitro HEBFRN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000100275631 559190545 /nfs/dbraw/zinc/19/05/45/559190545.db2.gz HWDKDHPEMRUKBZ-ICCXJUOJSA-N 0 0 407.810 2.448 1 5 HEBFRN COc1cc2c(cc1OC)[C@]13CC[N@@+]4([O-])C/C(=C/CO)[C@H](C[C@@H]14)C1=CCC(=O)N2[C@@H]13 ZINC000584879800 717184784 /nfs/dbraw/zinc/18/47/84/717184784.db2.gz ICEFLCNOUJCINW-BUFJTIJUSA-N 0 0 410.470 2.026 1 5 in-vitro HEBFRN CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCC[N@@+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1/OC(=O)C(C)=C1OC)O4 ZINC000253995135 717169545 /nfs/dbraw/zinc/16/95/45/717169545.db2.gz GQHSQVDONZAQMO-ZPUPNMDISA-N 0 0 421.490 2.463 1 5 HEBFRN COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3n(C)c2c1[C@H](O)[C@@H]1OC1(C)C ZINC000014587136 571712857 /nfs/dbraw/zinc/71/28/57/571712857.db2.gz LROWEGBUANNUOY-ICSRJNTNSA-N 0 0 401.415 2.331 1 5 endogenous,in-man HEBFRN CC[C@@H](O)[C@H]1CC[C@H]2O[C@@]34CCC[N+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4 ZINC000238764814 717163179 /nfs/dbraw/zinc/16/31/79/717163179.db2.gz GQHSQVDONZAQMO-GNVNMEDBSA-N 0 0 421.490 2.463 1 5 HEBFRN CC[C@H](O)[C@@H]1CC[C@@H]2O[C@@]34CCC[N+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1/OC(=O)C(C)=C1OC)O4 ZINC000066262963 717133258 /nfs/dbraw/zinc/13/32/58/717133258.db2.gz GQHSQVDONZAQMO-UAMZZLTQSA-N 0 0 421.490 2.463 1 5 HEBFRN O=C1O[C@@H](CO)CN1c1ccc(N2CCN(c3ccc([N+](=O)[O-])s3)CC2)c(F)c1 ZINC000028706950 132493620 /nfs/dbraw/zinc/49/36/20/132493620.db2.gz ICBCMPQEEAVSPT-CYBMUJFWSA-N 0 0 422.438 2.440 1 5 HEBFRN COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3([O-])CC[C@@]4(C(=O)Nc5cc(OC)ccc54)[C@H]3C[C@H]12 ZINC000238739151 717162022 /nfs/dbraw/zinc/16/20/22/717162022.db2.gz QDZUYUXTMUWNGQ-LZKIWHJFSA-N 0 0 414.458 2.084 1 5 HEBFRN COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@@H]1C[N+]4([O-])C[C@@H](C)[C@@H](C[C@@H]4[C@@]12CO)C3=O ZINC000238742310 717162336 /nfs/dbraw/zinc/16/23/36/717162336.db2.gz TZTYCQOYAYEALW-QMWUQEHPSA-N 0 0 401.503 2.197 1 5 HEBFRN COc1cc2c(cc1OC)[C@@]13CC[N+]4([O-])C/C(=C/CO)[C@H](C[C@@H]14)[C@H]1CCC(=O)N2[C@H]13 ZINC000059586511 291207495 /nfs/dbraw/zinc/20/74/95/291207495.db2.gz VSWGDVMVAFIWGP-VMAHBKNGSA-N 0 0 412.486 2.106 1 5 biogenic,in-vitro HEBFRN C/C=C1\C[N@+]2([O-])[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@@H]2C[C@@H]1[C@]3(C(=O)OC)[C@H]5OC(C)=O ZINC000255226558 717171498 /nfs/dbraw/zinc/17/14/98/717171498.db2.gz LJZSPOANDHXTKX-AETZWFGQSA-N 0 0 424.497 2.283 1 5 HEBFRN COc1cc2c(cc1OC)[C@]13CC[N+]4([O-])C/C(=C\CO)[C@H](C[C@@H]14)C1=CCC(=O)N2[C@@H]13 ZINC000085509269 291207812 /nfs/dbraw/zinc/20/78/12/291207812.db2.gz ICEFLCNOUJCINW-BTIZJQTCSA-N 0 0 410.470 2.026 1 5 biogenic,in-vitro HEBFRN COc1cc2c(cc1OC)[C@]13CC[N@+]4([O-])C/C(=C/CO)[C@H](C[C@@H]14)C1=CCC(=O)N2[C@@H]13 ZINC000584879801 717185029 /nfs/dbraw/zinc/18/50/29/717185029.db2.gz ICEFLCNOUJCINW-PNEBVVSCSA-N 0 0 410.470 2.026 1 5 in-vitro HEBFRN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1C(=O)[C@@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000005060316 559237434 /nfs/dbraw/zinc/23/74/34/559237434.db2.gz HWDKDHPEMRUKBZ-WQAKAFBOSA-N 0 0 407.810 2.448 1 5 HEBFRN