smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C(OC)(OC)[C@@H](c1ccco1)C(C#N)C(=O)[O-] ZINC000004568203 169985205 /nfs/dbraw/zinc/98/52/05/169985205.db2.gz KLFGJIHLXHYGDJ-WCBMZHEXSA-N -1 2 297.263 0.750 50 30 CCEALM Cc1nnc(NN=Cc2cc([N+](=O)[O-])ccc2O)[n-]c1=O ZINC000009682984 302813663 /nfs/dbraw/zinc/81/36/63/302813663.db2.gz SPITUSQFMOLABD-LFYBBSHMSA-N -1 2 290.239 0.945 50 30 CCEALM Cc1n[n-]c(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)nc1=O ZINC000019781935 348070174 /nfs/dbraw/zinc/07/01/74/348070174.db2.gz OQCVGSPOJORKJW-LFYBBSHMSA-N -1 2 290.239 0.533 50 30 CCEALM Cc1ccc(S(=O)(=O)N=C(O)N[C@H](C)C(=O)[O-])cc1 ZINC000031717303 348127188 /nfs/dbraw/zinc/12/71/88/348127188.db2.gz NJLHPTMXCDYNMR-MRVPVSSYSA-N -1 2 286.309 0.660 50 30 CCEALM O=c1cnnc(NN=Cc2ccc(O)c([N+](=O)[O-])c2)[n-]1 ZINC000011330440 388770776 /nfs/dbraw/zinc/77/07/76/388770776.db2.gz VLTMPXCTXLSLQC-NYYWCZLTSA-N -1 2 276.212 0.225 50 30 CCEALM COC(=O)C(OC)(OC)[C@@H](c1ccco1)C(C#N)C(=O)[O-] ZINC000004568201 169985157 /nfs/dbraw/zinc/98/51/57/169985157.db2.gz KLFGJIHLXHYGDJ-PSASIEDQSA-N -1 2 297.263 0.750 50 30 CCEALM COC(=O)C(OC)(OC)[C@H](c1ccco1)C(C#N)C(=O)[O-] ZINC000004568202 347998174 /nfs/dbraw/zinc/99/81/74/347998174.db2.gz KLFGJIHLXHYGDJ-SCZZXKLOSA-N -1 2 297.263 0.750 50 30 CCEALM C[NH+]1CCN(C2=[NH+]C3(CCCC3)C(C#N)C(=O)N2)CC1 ZINC000002203762 388757016 /nfs/dbraw/zinc/75/70/16/388757016.db2.gz HXYSUJMRGBQCGG-NSHDSACASA-N -1 2 275.356 0.172 50 30 CCEALM C=CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000426515536 812840333 /nfs/dbraw/zinc/84/03/33/812840333.db2.gz NJEIRNGATUKJST-RYUDHWBXSA-N -1 2 292.339 0.172 50 30 CCEALM COc1ccc(-c2[nH]c(=O)[n-]c(=O)c2C#N)cc1OC ZINC000003205826 347979340 /nfs/dbraw/zinc/97/93/40/347979340.db2.gz WNBDIGREZCIPLV-UHFFFAOYSA-N -1 2 273.248 0.619 50 30 CCEALM O=C([O-])c1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1 ZINC000018276684 304245960 /nfs/dbraw/zinc/24/59/60/304245960.db2.gz YFBVHTQHOCUABL-UHFFFAOYSA-N -1 2 276.208 0.359 50 30 CCEALM CCOC(=O)c1csc([C@@H](C#N)C(=O)C(=O)[O-])n1 ZINC000408525358 389374000 /nfs/dbraw/zinc/37/40/00/389374000.db2.gz YDJAELFNOSGSEA-YFKPBYRVSA-N -1 2 268.250 0.581 50 30 CCEALM O=C1[N-]C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(=O)N1 ZINC000016427909 348047517 /nfs/dbraw/zinc/04/75/17/348047517.db2.gz JPJTXLMEYXEHES-UHFFFAOYSA-N -1 2 277.196 0.569 50 30 CCEALM O=C1[N-]C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)N1 ZINC000016427909 348047520 /nfs/dbraw/zinc/04/75/20/348047520.db2.gz JPJTXLMEYXEHES-UHFFFAOYSA-N -1 2 277.196 0.569 50 30 CCEALM CC(=O)c1ccc(N/N=C2/C(=O)[N-]C(=O)NC2=O)cc1 ZINC000006761643 170241619 /nfs/dbraw/zinc/24/16/19/170241619.db2.gz KGPAOXCQNWZTJX-UHFFFAOYSA-N -1 2 274.236 0.863 50 30 CCEALM CC(=O)c1ccc(N/N=C2\C(=O)[N-]C(=O)NC2=O)cc1 ZINC000006761643 170241620 /nfs/dbraw/zinc/24/16/20/170241620.db2.gz KGPAOXCQNWZTJX-UHFFFAOYSA-N -1 2 274.236 0.863 50 30 CCEALM COC(=O)C(OC)(OC)[C@H](c1ccco1)C(C#N)C(=O)[O-] ZINC000004568204 347997985 /nfs/dbraw/zinc/99/79/85/347997985.db2.gz KLFGJIHLXHYGDJ-WPRPVWTQSA-N -1 2 297.263 0.750 50 30 CCEALM O=C([O-])c1ccccc1NN=C1C(=O)NC(=O)NC1=O ZINC000002413438 347967336 /nfs/dbraw/zinc/96/73/36/347967336.db2.gz QLUAQPUFYMXSOU-UHFFFAOYSA-N -1 2 276.208 0.359 50 30 CCEALM Cc1c(N/N=C2/C(=O)[N-]C(=O)NC2=O)cccc1[N+](=O)[O-] ZINC000004996366 388761276 /nfs/dbraw/zinc/76/12/76/388761276.db2.gz SQTZIZRZYBUMMV-UHFFFAOYSA-N -1 2 291.223 0.877 50 30 biogenic,in-vitro CCEALM Cc1c(N/N=C2\C(=O)[N-]C(=O)NC2=O)cccc1[N+](=O)[O-] ZINC000004996366 388761281 /nfs/dbraw/zinc/76/12/81/388761281.db2.gz SQTZIZRZYBUMMV-UHFFFAOYSA-N -1 2 291.223 0.877 50 30 biogenic,in-vitro CCEALM Cc1ccc(N/N=C2/C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-] ZINC000004179712 347990329 /nfs/dbraw/zinc/99/03/29/347990329.db2.gz VLGYNPCPKDWLHY-UHFFFAOYSA-N -1 2 291.223 0.877 50 30 CCEALM Cc1ccc(N/N=C2\C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-] ZINC000004179712 347990332 /nfs/dbraw/zinc/99/03/32/347990332.db2.gz VLGYNPCPKDWLHY-UHFFFAOYSA-N -1 2 291.223 0.877 50 30 CCEALM CCOC(=O)c1csc([C@H](C#N)C(=O)C(=O)[O-])n1 ZINC000408525357 389373863 /nfs/dbraw/zinc/37/38/63/389373863.db2.gz YDJAELFNOSGSEA-RXMQYKEDSA-N -1 2 268.250 0.581 50 30 CCEALM O=C([O-])c1cc(NN=C2C(=O)NC(=O)NC2=O)ccc1O ZINC000002429294 347966952 /nfs/dbraw/zinc/96/69/52/347966952.db2.gz HSHCWJFCOQNVJD-UHFFFAOYSA-N -1 2 292.207 0.065 50 30 CCEALM N#CC(Cn1c[n+]([N-]C(=O)Nc2ccccc2)cn1)=N[O-] ZINC000018205675 348057142 /nfs/dbraw/zinc/05/71/42/348057142.db2.gz JVIGYPHZSCSUTN-BOPFTXTBSA-O -1 2 286.275 0.300 50 30 CCEALM O=C1[N-]C(=O)/C(=N\Nc2ccc3c(c2)OCCO3)C(=O)N1 ZINC000004070927 347989143 /nfs/dbraw/zinc/98/91/43/347989143.db2.gz SXZFSLFVXURLQG-UHFFFAOYSA-N -1 2 290.235 0.432 50 30 CCEALM O=C1[N-]C(=O)/C(=N/Nc2ccc3c(c2)OCCO3)C(=O)N1 ZINC000004070927 347989145 /nfs/dbraw/zinc/98/91/45/347989145.db2.gz SXZFSLFVXURLQG-UHFFFAOYSA-N -1 2 290.235 0.432 50 30 CCEALM O=C([O-])c1ccc(C=NNc2nncc(=O)[nH]2)cc1 ZINC000003945117 304232572 /nfs/dbraw/zinc/23/25/72/304232572.db2.gz RSXFUVOYTRXFBA-LFYBBSHMSA-N -1 2 259.225 0.309 50 30 CCEALM Cc1cccc([N+](=O)[O-])c1N=Nc1c([O-])[nH]c(=O)[nH]c1=O ZINC000006451023 170201978 /nfs/dbraw/zinc/20/19/78/170201978.db2.gz HQXSETNJIADSOB-UHFFFAOYSA-N -1 2 291.223 0.037 50 30 CCEALM O=C([O-])c1cccc(NN=C2C(=O)NC(=O)NC2=O)c1 ZINC000000539988 347949885 /nfs/dbraw/zinc/94/98/85/347949885.db2.gz HFNZTHIRQHQBDF-UHFFFAOYSA-N -1 2 276.208 0.359 50 30 CCEALM O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/O ZINC000012358857 348019719 /nfs/dbraw/zinc/01/97/19/348019719.db2.gz ZPWHMYNAWBMHPK-KHPPLWFESA-N -1 2 253.235 0.708 50 30 CCEALM Cc1nnc(NN=Cc2ccc(C(=O)[O-])cc2)[nH]c1=O ZINC000003903008 347987693 /nfs/dbraw/zinc/98/76/93/347987693.db2.gz FPXQCTJEJKVIKI-AWNIVKPZSA-N -1 2 273.252 0.618 50 30 CCEALM O=c1nc2[n-]c(NN=Cc3ccco3)nnc-2c(=O)[nH]1 ZINC000253532434 581205218 /nfs/dbraw/zinc/20/52/18/581205218.db2.gz VNFNYPYNAMUXGX-UHFFFAOYSA-N -1 2 273.212 0.265 50 30 CCEALM C[NH+]1CCN(C2=[NH+]C3(CCCC3)C(C#N)C(=O)N2)CC1 ZINC000002203761 388756288 /nfs/dbraw/zinc/75/62/88/388756288.db2.gz HXYSUJMRGBQCGG-LLVKDONJSA-N -1 2 275.356 0.172 50 30 CCEALM O=C1[N-]C(=O)/C(=N/Nc2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000003088503 347977121 /nfs/dbraw/zinc/97/71/21/347977121.db2.gz GOCHZAGDEDYCSX-UHFFFAOYSA-N -1 2 277.196 0.569 50 30 biogenic,in-vitro CCEALM O=C1[N-]C(=O)/C(=N\Nc2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000003088503 347977124 /nfs/dbraw/zinc/97/71/24/347977124.db2.gz GOCHZAGDEDYCSX-UHFFFAOYSA-N -1 2 277.196 0.569 50 30 biogenic,in-vitro CCEALM O=C1OCc2cc(N/N=C3/C(=O)[N-]C(=O)NC3=O)ccc21 ZINC000013126267 348025513 /nfs/dbraw/zinc/02/55/13/348025513.db2.gz FGUFIALMDULDPY-UHFFFAOYSA-N -1 2 288.219 0.536 50 30 CCEALM O=C1OCc2cc(N/N=C3\C(=O)[N-]C(=O)NC3=O)ccc21 ZINC000013126267 348025518 /nfs/dbraw/zinc/02/55/18/348025518.db2.gz FGUFIALMDULDPY-UHFFFAOYSA-N -1 2 288.219 0.536 50 30 CCEALM