smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]1(CO)C[C@H](O)C[N@H+]1Cc1cccc(F)c1[O-] ZINC000895327526 632059698 /nfs/dbraw/zinc/05/96/98/632059698.db2.gz DLLNEHBORQKQJO-GXFFZTMASA-N 0 1 255.289 0.849 10 10 CCCEMN O=C1CN[C@@H](c2cccc(Br)c2O)N1 ZINC000307063845 354178211 /nfs/dbraw/zinc/17/82/11/354178211.db2.gz OVNWWRRSGIGJEK-SECBINFHSA-N 0 1 257.087 0.873 10 10 CCCEMN C[C@]1(CO)C[C@@H](O)C[N@H+]1Cc1cccc(F)c1[O-] ZINC000895327832 632060610 /nfs/dbraw/zinc/06/06/10/632060610.db2.gz DLLNEHBORQKQJO-ZWNOBZJWSA-N 0 1 255.289 0.849 10 10 CCCEMN CN(C)CCNS(=O)(=O)Cc1ccc(N)cc1 ZINC000021797687 171324996 /nfs/dbraw/zinc/32/49/96/171324996.db2.gz KFKWMFIBDRESAK-UHFFFAOYSA-N 0 1 257.359 0.250 10 10 CCCEMN CC(=O)c1ccc(O)c(CN2CCS(=O)(=O)CC2)c1 ZINC000037312776 173114931 /nfs/dbraw/zinc/11/49/31/173114931.db2.gz YUNNUWKNJCBGLM-UHFFFAOYSA-N 0 1 283.349 0.825 10 10 CCCEMN CN1C(=O)NC(=O)/C(=C/c2ccc3c(c2)OCO3)C1=O ZINC000005792918 277016181 /nfs/dbraw/zinc/01/61/81/277016181.db2.gz YYINFXRUJFVXOC-YWEYNIOJSA-N 0 1 274.232 0.507 10 10 CCCEMN CN(CCC(=O)Nc1ccc(N)cc1)CC(N)=O ZINC000037268152 173078822 /nfs/dbraw/zinc/07/88/22/173078822.db2.gz YBHICKSCQMURTJ-UHFFFAOYSA-N 0 1 250.302 0.015 10 10 CCCEMN [O-]c1ccc(Br)cc1C[NH2+]C[C@@H](O)CO ZINC000227542425 544836194 /nfs/dbraw/zinc/83/61/94/544836194.db2.gz QYIQJIJCPGMBIH-SECBINFHSA-N 0 1 276.130 0.598 10 10 CCCEMN COc1ccc(CC=C2C(=O)NC(=O)NC2=O)cc1 ZINC000002807196 277408549 /nfs/dbraw/zinc/40/85/49/277408549.db2.gz ZFDGXRFEJPNJDW-UHFFFAOYSA-N 0 1 260.249 0.530 10 10 CCCEMN O=C([O-])[C@H](Cc1cnc[nH]1)[NH2+]Cc1ccccc1O ZINC000013905686 388788220 /nfs/dbraw/zinc/78/82/20/388788220.db2.gz XOHSJPOQKQXJMI-NSHDSACASA-N 0 1 261.281 0.901 10 10 CCCEMN [NH3+][C@@H](CO)c1ccc(I)cc1[O-] ZINC000072199587 279666694 /nfs/dbraw/zinc/66/66/94/279666694.db2.gz HLIMKGPHBAQWFJ-ZETCQYMHSA-N 0 1 279.077 0.989 10 10 CCCEMN C[C@@H](C(=O)Nc1ccc(N)cc1)N1CCC(C(N)=O)CC1 ZINC000022162041 171364238 /nfs/dbraw/zinc/36/42/38/171364238.db2.gz PILVBOYRKLNLRK-JTQLQIEISA-N 0 1 290.367 0.793 10 10 CCCEMN C[C@@H](C(=O)Nc1ccc(N)cc1)N1CCC[C@@H](C(N)=O)C1 ZINC000022220115 171377343 /nfs/dbraw/zinc/37/73/43/171377343.db2.gz WHLKOSBIIIHXRZ-WDEREUQCSA-N 0 1 290.367 0.793 10 10 CCCEMN NC(=O)NC(=O)CN(Cc1ccc(N)cc1)C1CC1 ZINC000035366020 172156973 /nfs/dbraw/zinc/15/69/73/172156973.db2.gz UBXDWSZZFCUATA-UHFFFAOYSA-N 0 1 262.313 0.428 10 10 CCCEMN CN1CCC/C1=C\C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000100287642 277035332 /nfs/dbraw/zinc/03/53/32/277035332.db2.gz BUVPIPXDBJMXEK-RMKNXTFCSA-N 0 1 263.297 0.573 10 10 CCCEMN COC[C@@H](N)C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000159107829 649315371 /nfs/dbraw/zinc/31/53/71/649315371.db2.gz HHYQXUWOTCZPOS-CQSZACIVSA-N 0 1 293.367 0.318 10 10 CCCEMN O=C1N[C@H](c2cccc(Cl)c2O)N2CCOC[C@@H]12 ZINC000093885277 296395840 /nfs/dbraw/zinc/39/58/40/296395840.db2.gz VPCLDOCJSHHKLY-ONGXEEELSA-N 0 1 268.700 0.875 10 10 CCCEMN NC(=O)[C@@H]1CCCN(CC(=O)Nc2ccc(N)cc2)C1 ZINC000022214872 171375341 /nfs/dbraw/zinc/37/53/41/171375341.db2.gz ULUICOUJYPBORN-SNVBAGLBSA-N 0 1 276.340 0.405 10 10 CCCEMN [NH3+][C@@H](CO)c1cc(I)ccc1[O-] ZINC000072199585 176340957 /nfs/dbraw/zinc/34/09/57/176340957.db2.gz POUYZHXQKGUXOZ-ZETCQYMHSA-N 0 1 279.077 0.989 10 10 CCCEMN C[C@@]1(CO)C[C@@H](O)C[N@H+]1Cc1cccc(F)c1[O-] ZINC000895327527 632060723 /nfs/dbraw/zinc/06/07/23/632060723.db2.gz DLLNEHBORQKQJO-MFKMUULPSA-N 0 1 255.289 0.849 10 10 CCCEMN CN1CCN(CCNC(=O)CCc2ccc(N)cc2)CC1 ZINC000038051745 174063462 /nfs/dbraw/zinc/06/34/62/174063462.db2.gz QFPQPUDOHVDXDV-UHFFFAOYSA-N 0 1 290.411 0.565 10 10 CCCEMN C[C@H](O)CN1CCN(C(=O)Cc2ccc(N)cc2)C[C@@H]1C ZINC000246698770 525754175 /nfs/dbraw/zinc/75/41/75/525754175.db2.gz WBJDJJXNWQSOLR-STQMWFEESA-N 0 1 291.395 0.725 10 10 CCCEMN C[C@H](C(=O)Nc1ccc(N)cc1)N1CCC(C(N)=O)CC1 ZINC000022162037 171364213 /nfs/dbraw/zinc/36/42/13/171364213.db2.gz PILVBOYRKLNLRK-SNVBAGLBSA-N 0 1 290.367 0.793 10 10 CCCEMN CN1CCC(NS(=O)(=O)Cc2ccc(N)cc2)CC1 ZINC000037267216 173077259 /nfs/dbraw/zinc/07/72/59/173077259.db2.gz WSRVNZRWEVFCJB-UHFFFAOYSA-N 0 1 283.397 0.782 10 10 CCCEMN COc1cc(C)cc(CN2C[C@@H](C)O[C@@H](C(N)=O)C2)c1O ZINC000164498791 631910370 /nfs/dbraw/zinc/91/03/70/631910370.db2.gz ZXIHLMNVEKSWKW-ZWNOBZJWSA-N 0 1 294.351 0.784 10 10 CCCEMN CC1=NN(c2nn[nH]n2)C(=O)C1=Cc1ccc2c(c1)OCO2 ZINC000012412782 388782767 /nfs/dbraw/zinc/78/27/67/388782767.db2.gz LHQYVGIGVHAPET-WTKPLQERSA-N 0 1 298.262 0.735 10 10 CCCEMN C[C@@]1(CO)C[C@H](O)C[N@H+]1Cc1cccc(F)c1[O-] ZINC000895327525 632059378 /nfs/dbraw/zinc/05/93/78/632059378.db2.gz DLLNEHBORQKQJO-GWCFXTLKSA-N 0 1 255.289 0.849 10 10 CCCEMN Nc1ccc(N2C(=O)C[C@H](N3CCCC3)C2=O)cc1 ZINC000107110946 295352969 /nfs/dbraw/zinc/35/29/69/295352969.db2.gz CVOYWFTWNTYHSR-LBPRGKRZSA-N 0 1 259.309 0.997 10 10 CCCEMN C[C@H](C(=O)Nc1ccc(N)cc1)N1CCC[C@@H](C(N)=O)C1 ZINC000022220113 171377169 /nfs/dbraw/zinc/37/71/69/171377169.db2.gz WHLKOSBIIIHXRZ-GHMZBOCLSA-N 0 1 290.367 0.793 10 10 CCCEMN CNC(=O)CN(C)CCCOc1ccc(N)cc1 ZINC000037269570 173081370 /nfs/dbraw/zinc/08/13/70/173081370.db2.gz HYZHUWGTLIPRQR-UHFFFAOYSA-N 0 1 251.330 0.716 10 10 CCCEMN COC[C@@H](N)C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000167844376 636979618 /nfs/dbraw/zinc/97/96/18/636979618.db2.gz AKZMAURHDPXDHQ-CYBMUJFWSA-N 0 1 265.357 0.685 10 10 CCCEMN COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(C)C2=O)c1 ZINC000033285945 348145360 /nfs/dbraw/zinc/14/53/60/348145360.db2.gz NTJZWZUSWSEUFQ-YFHOEESVSA-N 0 1 290.275 0.795 10 10 CCCEMN O=C1CN[C@H](c2cccc(Br)c2O)N1 ZINC000307063846 354178251 /nfs/dbraw/zinc/17/82/51/354178251.db2.gz OVNWWRRSGIGJEK-VIFPVBQESA-N 0 1 257.087 0.873 10 10 CCCEMN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1 ZINC000000041462 282280272 /nfs/dbraw/zinc/28/02/72/282280272.db2.gz GFUZHTMFTUBOPD-DHZHZOJOSA-N 0 1 273.292 0.844 10 10 CCCEMN N#[N+]C1C(=O)C[C@H](S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc21 ZINC000087492687 389010602 /nfs/dbraw/zinc/01/06/02/389010602.db2.gz CNXSCOIKXGAXDS-VIFPVBQESA-N 0 1 297.248 0.998 10 10 CCCEMN CNC(=O)[N-][N+](=O)C1([N+](=O)[O-])COC(C)(C)OC1 ZINC000019321754 290332160 /nfs/dbraw/zinc/33/21/60/290332160.db2.gz RVKMPCMVKHBKEU-KHPPLWFESA-N 0 1 262.222 0.044 10 10 CCCEMN CNC(=O)N=[N+]([O-])C1([N+](=O)[O-])COC(C)(C)OC1 ZINC000019321754 290332161 /nfs/dbraw/zinc/33/21/61/290332161.db2.gz RVKMPCMVKHBKEU-KHPPLWFESA-N 0 1 262.222 0.044 10 10 CCCEMN N#[N+]C1C(=O)C[C@@H](S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc21 ZINC000087492686 304849301 /nfs/dbraw/zinc/84/93/01/304849301.db2.gz CNXSCOIKXGAXDS-SECBINFHSA-N 0 1 297.248 0.998 10 10 CCCEMN CN1CCC/C1=C/C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000095930873 277035181 /nfs/dbraw/zinc/03/51/81/277035181.db2.gz BUVPIPXDBJMXEK-TWGQIWQCSA-N 0 1 263.297 0.573 10 10 CCCEMN C[C@H](O)CN1CCN(C(=O)Cc2ccc(N)cc2)C[C@H]1C ZINC000246698748 525751823 /nfs/dbraw/zinc/75/18/23/525751823.db2.gz WBJDJJXNWQSOLR-OLZOCXBDSA-N 0 1 291.395 0.725 10 10 CCCEMN CN(CCCC(=O)Nc1ccc(N)cc1)CC(N)=O ZINC000037268154 173078532 /nfs/dbraw/zinc/07/85/32/173078532.db2.gz PIARVWIVNYMAPG-UHFFFAOYSA-N 0 1 264.329 0.405 10 10 CCCEMN NC(=O)[C@H]1CCCN(CC(=O)Nc2ccc(N)cc2)C1 ZINC000022214875 171375471 /nfs/dbraw/zinc/37/54/71/171375471.db2.gz ULUICOUJYPBORN-JTQLQIEISA-N 0 1 276.340 0.405 10 10 CCCEMN O=C1N[C@H](c2cccc(Cl)c2O)N2CCOC[C@H]12 ZINC000093885275 527086210 /nfs/dbraw/zinc/08/62/10/527086210.db2.gz VPCLDOCJSHHKLY-KOLCDFICSA-N 0 1 268.700 0.875 10 10 CCCEMN [NH3+][C@H](CO)c1cc(I)ccc1[O-] ZINC000072199584 176340901 /nfs/dbraw/zinc/34/09/01/176340901.db2.gz POUYZHXQKGUXOZ-SSDOTTSWSA-N 0 1 279.077 0.989 10 10 CCCEMN COc1cc(C)cc(CN2C[C@@H](C)O[C@H](C(N)=O)C2)c1O ZINC000164498676 631910194 /nfs/dbraw/zinc/91/01/94/631910194.db2.gz ZXIHLMNVEKSWKW-MFKMUULPSA-N 0 1 294.351 0.784 10 10 CCCEMN O=C1N[C@@H](c2cccc(Cl)c2O)N2CCOC[C@@H]12 ZINC000093885276 349556754 /nfs/dbraw/zinc/55/67/54/349556754.db2.gz VPCLDOCJSHHKLY-GXSJLCMTSA-N 0 1 268.700 0.875 10 10 CCCEMN O=C1N[C@@H](c2cccc(Cl)c2O)N2CCOC[C@H]12 ZINC000093885274 349557027 /nfs/dbraw/zinc/55/70/27/349557027.db2.gz VPCLDOCJSHHKLY-MWLCHTKSSA-N 0 1 268.700 0.875 10 10 CCCEMN COc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(OC)c1 ZINC000033285943 348145751 /nfs/dbraw/zinc/14/57/51/348145751.db2.gz NKLSPRRKOUDXQL-POHAHGRESA-N 0 1 290.275 0.795 10 10 CCCEMN [NH3+][C@H](CO)c1ccc(I)cc1[O-] ZINC000072199586 176340861 /nfs/dbraw/zinc/34/08/61/176340861.db2.gz HLIMKGPHBAQWFJ-SSDOTTSWSA-N 0 1 279.077 0.989 10 10 CCCEMN