smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(C(=O)[O-])cc2)c1=O ZINC000252460723 569286715 /nfs/dbraw/zinc/28/67/15/569286715.db2.gz HRTOMKVDBVBEIR-UHFFFAOYSA-N -2 0 412.387 1.551 50 30 HDEARL O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000100507118 559212189 /nfs/dbraw/zinc/21/21/89/559212189.db2.gz BFMFFUUIJDKFMW-KEYYUXOJSA-N -2 0 402.362 1.182 50 30 HDEARL COCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]CCOC ZINC000097944404 558950998 /nfs/dbraw/zinc/95/09/98/558950998.db2.gz IKUFEGYKEOHXNH-UHFFFAOYSA-N -2 0 404.254 1.893 50 30 HDEARL O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000109564270 569363499 /nfs/dbraw/zinc/36/34/99/569363499.db2.gz BRRCTYIIDDWBOG-VLGSPTGOSA-N -2 0 408.413 1.592 50 30 HDEARL Cc1ncc(COP(=O)([O-])[O-])c(/C=N/NC(=S)NCc2ccco2)c1O ZINC000009944295 571291118 /nfs/dbraw/zinc/29/11/18/571291118.db2.gz IOGIFACKSKXVGD-REZTVBANSA-N -2 0 400.353 1.296 50 30 HDEARL O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1ccccc1 ZINC000017145567 526960482 /nfs/dbraw/zinc/96/04/82/526960482.db2.gz AISAHCWGHHGKRJ-FBMGVBCBSA-N -2 0 408.413 1.592 50 30 HDEARL Cn1c2ccccc2c2nnc([N-]N=C3c4ccccc4N(CC(=O)[O-])C3=O)nc21 ZINC000252598960 559278462 /nfs/dbraw/zinc/27/84/62/559278462.db2.gz DFMKROFEVPVULS-UHFFFAOYSA-N -2 0 401.386 1.764 50 30 HDEARL O=[N+]([O-])c1ccc(NN=Cc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1 ZINC000022058240 527360096 /nfs/dbraw/zinc/36/00/96/527360096.db2.gz JUALIKZKOPFCOP-RIYZIHGNSA-N -2 0 401.378 1.534 50 30 HDEARL O=C1c2cc(S(=O)(=O)[O-])ccc2N/C1=C1\Nc2ccc(S(=O)(=O)[O-])cc2C1=O ZINC000004416133 557553228 /nfs/dbraw/zinc/55/32/28/557553228.db2.gz CFZXDJWFRVEWSR-YPKPFQOOSA-N -2 0 422.396 1.308 50 30 HDEARL COc1cccc(C([O-])=CC(=O)C(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)c1 ZINC000101355697 560792478 /nfs/dbraw/zinc/79/24/78/560792478.db2.gz LZRBSHPJLNXOGA-WQRHYEAKSA-N -2 0 418.427 1.783 50 30 HDEARL NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2C(=O)[O-])c1=O ZINC000002334211 569375203 /nfs/dbraw/zinc/37/52/03/569375203.db2.gz UOTNOYWHXJTBRC-XSFVSMFZSA-N -2 0 412.387 1.551 50 30 HDEARL O=C1c2cc(S(=O)(=O)[O-])ccc2N/C1=C1/Nc2ccc(S(=O)(=O)[O-])cc2C1=O ZINC000100005073 559128391 /nfs/dbraw/zinc/12/83/91/559128391.db2.gz CFZXDJWFRVEWSR-BUHFOSPRSA-N -2 0 422.396 1.308 50 30 endogenous,world HDEARL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C(=O)C=C([O-])c2ccc(F)cc2)cc1 ZINC000101355129 560792263 /nfs/dbraw/zinc/79/22/63/560792263.db2.gz YKGHKFPLOGTCEH-YVLHZVERSA-N -2 0 406.391 1.914 50 30 HDEARL NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000007996532 568967675 /nfs/dbraw/zinc/96/76/75/568967675.db2.gz AFNJFCVVOGHSJE-UHFFFAOYSA-N -2 0 406.354 1.036 50 30 HDEARL O=C([O-])c1ccc(NC(=O)C[C@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])cc1 ZINC000071284595 569252112 /nfs/dbraw/zinc/25/21/12/569252112.db2.gz ZQBSQAAWIXAVEC-SBUZPKSBSA-N -2 0 413.821 1.845 50 30 HDEARL N#Cc1cc(C(=O)[O-])c(=O)[n-]c1SCSc1[n-]c(=O)c(C(=O)[O-])cc1C#N ZINC000002222393 569313279 /nfs/dbraw/zinc/31/32/79/569313279.db2.gz UFNXBYRZJXVYGG-UHFFFAOYSA-N -4 0 404.385 1.045 50 30 HDEARL O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000008664632 557799248 /nfs/dbraw/zinc/79/92/48/557799248.db2.gz LZQDELQMCCCVCT-UYRXBGFRSA-N -2 0 404.429 1.149 50 30 HDEARL O=C([O-])c1ccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])cc1 ZINC000071284596 569252114 /nfs/dbraw/zinc/25/21/14/569252114.db2.gz ZQBSQAAWIXAVEC-LKKXKRCMSA-N -2 0 413.821 1.845 50 30 HDEARL NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(C(=O)[O-])cc2)c1=O ZINC000012275780 558364233 /nfs/dbraw/zinc/36/42/33/558364233.db2.gz HRTOMKVDBVBEIR-ZHZULCJRSA-N -2 0 412.387 1.551 50 30 HDEARL O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000100507113 559212200 /nfs/dbraw/zinc/21/22/00/559212200.db2.gz BFMFFUUIJDKFMW-CPUCHLNUSA-N -2 0 402.362 1.182 50 30 HDEARL CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)[O-])C1=O)O2 ZINC000103025719 560836876 /nfs/dbraw/zinc/83/68/76/560836876.db2.gz CCXDRVRDUNLDLW-PBAKHKOTSA-N -2 0 415.398 1.633 50 30 biogenic HDEARL NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2C(=O)[O-])c1=O ZINC000013943647 558605376 /nfs/dbraw/zinc/60/53/76/558605376.db2.gz UOTNOYWHXJTBRC-ZHZULCJRSA-N -2 0 412.387 1.551 50 30 HDEARL O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000100507123 559212219 /nfs/dbraw/zinc/21/22/19/559212219.db2.gz BFMFFUUIJDKFMW-VBQJREDUSA-N -2 0 402.362 1.182 50 30 HDEARL O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000100507129 559212229 /nfs/dbraw/zinc/21/22/29/559212229.db2.gz BFMFFUUIJDKFMW-ZQIUZPCESA-N -2 0 402.362 1.182 50 30 HDEARL NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(C(=O)[O-])cc2)c1=O ZINC000100005568 559128538 /nfs/dbraw/zinc/12/85/38/559128538.db2.gz HRTOMKVDBVBEIR-XSFVSMFZSA-N -2 0 412.387 1.551 50 30 HDEARL CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)[O-])C1=O)O2 ZINC000103032100 560836629 /nfs/dbraw/zinc/83/66/29/560836629.db2.gz IQMXQTINOPSJMU-BNCSFYMNSA-N -2 0 401.371 1.243 50 30 biogenic HDEARL O=C1C(=NNc2nc3nc(=O)[n-]c(=O)c-3n[n-]2)c2ccccc2N1Cc1ccccc1 ZINC000008871648 571130581 /nfs/dbraw/zinc/13/05/81/571130581.db2.gz KYYCSBWCLLDBDP-ZVHZXABRSA-N -2 0 414.385 1.177 50 30 HDEARL C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)C1=O ZINC000004658933 568964087 /nfs/dbraw/zinc/96/40/87/568964087.db2.gz KDAKAAFWKLSZDN-ZROIWOOFSA-N -3 0 410.338 1.991 50 30 HDEARL O=[N+]([O-])c1ccc([O-])c(/C=N/NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000072370085 558919235 /nfs/dbraw/zinc/91/92/35/558919235.db2.gz UCUPHCYLXVHMEH-GDWCLCACSA-N -2 0 404.364 1.746 50 30 HDEARL Cc1[n-][nH]c(=O)c1N=Nc1ccc(Cc2ccc(N=Nc3c(C)[n-][nH]c3=O)cc2)cc1 ZINC000022340128 520900156 /nfs/dbraw/zinc/90/01/56/520900156.db2.gz WMKNQYOCIKRPAO-UHFFFAOYSA-N -2 0 416.445 1.825 50 30 HDEARL Cn1c2ccccc2c2nnc([N-]N=C3c4ccccc4N(CC(=O)[O-])C3=O)nc21 ZINC000004182511 568949420 /nfs/dbraw/zinc/94/94/20/568949420.db2.gz DFMKROFEVPVULS-HAVVHWLPSA-N -2 0 401.386 1.764 50 30 HDEARL