smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000394106196 372776284 /nfs/dbraw/zinc/77/62/84/372776284.db2.gz CDDBDEJCVGTDRO-SKDRFNHKSA-N 1 0 253.302 -1.564 10 30 CAEERO C=CCNC(=S)NCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000028615172 373678430 /nfs/dbraw/zinc/67/84/30/373678430.db2.gz XVMIUFOWCWNUNK-RKDXNWHRSA-N 1 0 293.414 -1.616 10 30 CAEERO C#CCNC(=O)CN(C)CC(=O)N1CC[NH2+]CC1 ZINC000038031310 174024351 /nfs/dbraw/zinc/02/43/51/174024351.db2.gz HQTCIWZTQCFVLO-UHFFFAOYSA-N 1 0 252.318 -1.901 10 30 CAEERO CN(CC(=O)N(C)CCC#N)CC(=O)N1CC[NH2+]CC1 ZINC000038031436 174026275 /nfs/dbraw/zinc/02/62/75/174026275.db2.gz NSKPOCUHBYCTQZ-UHFFFAOYSA-N 1 0 281.360 -1.278 10 30 CAEERO CN(C(=O)NC[C@H]1CN(C)CCO1)[C@@H]1COC[C@H]1O ZINC000329246818 227380112 /nfs/dbraw/zinc/38/01/12/227380112.db2.gz RJJMZZFGZHWENK-HBNTYKKESA-N 1 0 273.333 -1.078 10 30 CAEERO CNC(=O)CNC(=[NH+]C)N1CC[C@@H](N2CCOCC2)C1 ZINC000262458640 330014531 /nfs/dbraw/zinc/01/45/31/330014531.db2.gz LWWHXRIIRWYNCB-LLVKDONJSA-N 1 0 283.376 -1.286 10 30 CAEERO C[C@H](CN1CCOCC1)NC(=O)C(=O)NCC#N ZINC000049502447 524352947 /nfs/dbraw/zinc/35/29/47/524352947.db2.gz QMJXEDGHWDWOKA-SECBINFHSA-N 1 0 254.290 -1.537 10 30 CAEERO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000034040037 571749577 /nfs/dbraw/zinc/74/95/77/571749577.db2.gz OSASDIVHOSJVII-WDSKDSINSA-N 1 0 277.350 -1.924 10 30 endogenous,in-man CAEERO CCN(CCC[NH2+]CC(=O)NCC#N)S(C)(=O)=O ZINC000038035844 174034814 /nfs/dbraw/zinc/03/48/14/174034814.db2.gz ANTSNUDCHHBPHL-UHFFFAOYSA-N 1 0 276.362 -1.113 10 30 CAEERO CN(C(=O)NC[C@@H]1CN(C)CCO1)[C@@H]1COC[C@H]1O ZINC000329246815 227381248 /nfs/dbraw/zinc/38/12/48/227381248.db2.gz RJJMZZFGZHWENK-GMTAPVOTSA-N 1 0 273.333 -1.078 10 30 CAEERO C[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCc2ncnn2C1 ZINC000262348649 330007485 /nfs/dbraw/zinc/00/74/85/330007485.db2.gz YKPZTRASVRJTEG-SECBINFHSA-N 1 0 279.348 -1.154 10 30 CAEERO COC(=O)Cn1cc(CNC(=[NH2+])N2CCO[C@@H](C)C2)nn1 ZINC000262438725 330012855 /nfs/dbraw/zinc/01/28/55/330012855.db2.gz HADGGIQYSUVEIV-VIFPVBQESA-N 1 0 296.331 -1.014 10 30 CAEERO C[NH+]=C(NCC(=O)NC(C)C)N[C@H]1CCC(=O)NC1 ZINC000262768616 330030433 /nfs/dbraw/zinc/03/04/33/330030433.db2.gz ICBVOCKMOVMXDJ-VIFPVBQESA-N 1 0 269.349 -1.045 10 30 CAEERO COC(=O)Cn1cc(CNC(=[NH2+])N2CCOCC2)nn1 ZINC000262797843 330032290 /nfs/dbraw/zinc/03/22/90/330032290.db2.gz USLFGPSEJBNEAR-UHFFFAOYSA-N 1 0 282.304 -1.402 10 30 CAEERO C[C@](C#N)(NC(=O)CN1C[C@@H](O)[C@H](O)C1)C1CC1 ZINC000300125785 373004852 /nfs/dbraw/zinc/00/48/52/373004852.db2.gz VHEAOCMZKVWTBN-CKYFFXLPSA-N 1 0 253.302 -1.168 10 30 CAEERO C=CCNC(=S)NCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000028615173 373677859 /nfs/dbraw/zinc/67/78/59/373677859.db2.gz XVMIUFOWCWNUNK-BDAKNGLRSA-N 1 0 293.414 -1.616 10 30 CAEERO C=CCNC(=S)NCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000028615170 373678032 /nfs/dbraw/zinc/67/80/32/373678032.db2.gz XVMIUFOWCWNUNK-DTWKUNHWSA-N 1 0 293.414 -1.616 10 30 CAEERO C=CCNC(=S)NCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000028615171 373678552 /nfs/dbraw/zinc/67/85/52/373678552.db2.gz XVMIUFOWCWNUNK-IUCAKERBSA-N 1 0 293.414 -1.616 10 30 CAEERO CN(CCN1CC[NH2+]CC1)CC(=O)NCCC#N ZINC000071150233 176044934 /nfs/dbraw/zinc/04/49/34/176044934.db2.gz SAARAOHPBOOIQL-UHFFFAOYSA-N 1 0 253.350 -1.147 10 30 CAEERO C[NH+]=C(NCC(=O)N(C)C)N[C@H]1CCC(=O)NC1 ZINC000262288876 330004258 /nfs/dbraw/zinc/00/42/58/330004258.db2.gz KVZOCFKZFSMZOI-QMMMGPOBSA-N 1 0 255.322 -1.482 10 30 CAEERO C[NH+]=C(NCC(=O)N(C)C)N[C@@H]1CCC(=O)NC1 ZINC000262288873 330004303 /nfs/dbraw/zinc/00/43/03/330004303.db2.gz KVZOCFKZFSMZOI-MRVPVSSYSA-N 1 0 255.322 -1.482 10 30 CAEERO COC(=O)Cn1cc(CNC2=[NH+]CCN2C)nn1 ZINC000262667484 330025518 /nfs/dbraw/zinc/02/55/18/330025518.db2.gz PJMRVEMJMGVBIC-UHFFFAOYSA-N 1 0 252.278 -1.158 10 30 CAEERO C[NH+]=C(NCCNS(C)(=O)=O)NC1CCOCC1 ZINC000262812380 330033577 /nfs/dbraw/zinc/03/35/77/330033577.db2.gz VLDPTLZGXOHMAL-UHFFFAOYSA-N 1 0 278.378 -1.120 10 30 CAEERO C[NH+](C)CCN1CCN(C(=O)C/C(N)=N/O)CC1 ZINC000061654922 521760764 /nfs/dbraw/zinc/76/07/64/521760764.db2.gz HZPDINDOANGBJM-UHFFFAOYSA-N 1 0 257.338 -1.171 10 30 CAEERO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000394106195 372776869 /nfs/dbraw/zinc/77/68/69/372776869.db2.gz CDDBDEJCVGTDRO-JOYOIKCWSA-N 1 0 253.302 -1.564 10 30 CAEERO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000394106190 372777682 /nfs/dbraw/zinc/77/76/82/372777682.db2.gz CDDBDEJCVGTDRO-BXKDBHETSA-N 1 0 253.302 -1.564 10 30 CAEERO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000394106193 372777706 /nfs/dbraw/zinc/77/77/06/372777706.db2.gz CDDBDEJCVGTDRO-CABZTGNLSA-N 1 0 253.302 -1.564 10 30 CAEERO C[NH+](C)CC(=O)N1CCN(S(=O)(=O)CCC#N)CC1 ZINC000408191419 409393565 /nfs/dbraw/zinc/39/35/65/409393565.db2.gz GESIJRNVJVFUHW-UHFFFAOYSA-N 1 0 288.373 -1.064 10 30 CAEERO C#CCN(C(=O)CNC(=O)C[NH3+])[C@@H]1CCS(=O)(=O)C1 ZINC000037825796 173782048 /nfs/dbraw/zinc/78/20/48/173782048.db2.gz WNASHDXSKYXRBA-SECBINFHSA-N 1 0 287.341 -2.290 10 30 CAEERO CN(CC(=O)NCC#N)CC(=O)N1CC[NH2+]CC1 ZINC000038031323 174025031 /nfs/dbraw/zinc/02/50/31/174025031.db2.gz LSURVXXXCGTDDO-UHFFFAOYSA-N 1 0 253.306 -2.010 10 30 CAEERO CCS(=O)(=O)N1CC(CNC(=[NH2+])N2CCOCC2)C1 ZINC000190089028 264390883 /nfs/dbraw/zinc/39/08/83/264390883.db2.gz YSFHIWJCKWDUAV-UHFFFAOYSA-N 1 0 290.389 -1.085 10 30 CAEERO C[NH+]=C(NCC(=O)N(C)C)N[C@H]1CCc2ncnn2C1 ZINC000262348650 330007353 /nfs/dbraw/zinc/00/73/53/330007353.db2.gz YKPZTRASVRJTEG-VIFPVBQESA-N 1 0 279.348 -1.154 10 30 CAEERO COC(=O)Cn1cc(CNC(=[NH2+])N2CCO[C@H](C)C2)nn1 ZINC000262438721 330012768 /nfs/dbraw/zinc/01/27/68/330012768.db2.gz HADGGIQYSUVEIV-SECBINFHSA-N 1 0 296.331 -1.014 10 30 CAEERO CNC(=O)CNC(=[NH+]C)N1CC[C@H](N2CCOCC2)C1 ZINC000262458644 330014427 /nfs/dbraw/zinc/01/44/27/330014427.db2.gz LWWHXRIIRWYNCB-NSHDSACASA-N 1 0 283.376 -1.286 10 30 CAEERO C[NH+]=C(NCC(=O)NC(C)C)N[C@@H]1CCC(=O)NC1 ZINC000262768614 330030102 /nfs/dbraw/zinc/03/01/02/330030102.db2.gz ICBVOCKMOVMXDJ-SECBINFHSA-N 1 0 269.349 -1.045 10 30 CAEERO