smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[NH+]=C(N)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000307181225 351572430 /nfs/dbraw/zinc/57/24/30/351572430.db2.gz QQMPXCCQALHQIO-LLVKDONJSA-N 2 1 233.319 0.039 10 30 BCEEMP N[NH+]=C(N)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000307181225 351572434 /nfs/dbraw/zinc/57/24/34/351572434.db2.gz QQMPXCCQALHQIO-LLVKDONJSA-N 2 1 233.319 0.039 10 30 BCEEMP N/C(CCC[N@H+]1CCCC[C@@H]1CCO)=N\O ZINC000019505315 181182541 /nfs/dbraw/zinc/18/25/41/181182541.db2.gz CSPCBSDKQMCWLA-SNVBAGLBSA-N 2 1 229.324 0.750 10 30 BCEEMP [NH3+]CC#Cc1cccc(C[N@H+]2CCC[C@H](O)C2)c1 ZINC000049609813 181346366 /nfs/dbraw/zinc/34/63/66/181346366.db2.gz XVCNLHTZPVZTHU-HNNXBMFYSA-N 2 1 244.338 0.954 10 30 BCEEMP [NH3+]CC#Cc1csc(C[N@H+]2CC[C@@H](O)C2)c1 ZINC000061711449 181348020 /nfs/dbraw/zinc/34/80/20/181348020.db2.gz UFUWCVWHDAHDGI-LLVKDONJSA-N 2 1 236.340 0.625 10 30 BCEEMP C=CCNC(=O)[C@H](C)[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000261566619 135208738 /nfs/dbraw/zinc/20/87/38/135208738.db2.gz ZGRQRTGHVWSLTP-NNYUYHANSA-N 2 1 237.347 0.346 10 30 BCEEMP C=CCNC(=[NH2+])NCC[N@H+]1CC=C(C)CC1 ZINC000262338078 534845074 /nfs/dbraw/zinc/84/50/74/534845074.db2.gz WMGGUKZJAGCMAV-UHFFFAOYSA-N 2 1 222.336 0.729 10 30 BCEEMP C=CCNC(=[NH2+])NCC[N@@H+]1CC=C(C)CC1 ZINC000262338078 534845079 /nfs/dbraw/zinc/84/50/79/534845079.db2.gz WMGGUKZJAGCMAV-UHFFFAOYSA-N 2 1 222.336 0.729 10 30 BCEEMP CNC(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)=[NH+]N ZINC000307470510 352617213 /nfs/dbraw/zinc/61/72/13/352617213.db2.gz VTJHBFIAPKABBZ-GFCCVEGCSA-N 2 1 247.346 0.300 10 30 BCEEMP CNC(N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)=[NH+]N ZINC000307470510 352617220 /nfs/dbraw/zinc/61/72/20/352617220.db2.gz VTJHBFIAPKABBZ-GFCCVEGCSA-N 2 1 247.346 0.300 10 30 BCEEMP N/C(=N/O)N[C@@H]1[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21 ZINC000307484527 352620058 /nfs/dbraw/zinc/62/00/58/352620058.db2.gz AVXMLKUNEQBBLC-GDNZZTSVSA-N 2 1 246.314 0.410 10 30 BCEEMP N/C(N[C@@H]1[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21)=[NH+]/O ZINC000307484527 352620060 /nfs/dbraw/zinc/62/00/60/352620060.db2.gz AVXMLKUNEQBBLC-GDNZZTSVSA-N 2 1 246.314 0.410 10 30 BCEEMP C=CCNC(=O)[C@H](C)[NH2+]C[C@@H]1CC[N@@H+](CC)C1 ZINC000037645070 166388434 /nfs/dbraw/zinc/38/84/34/166388434.db2.gz OZPSMEVFIZERLV-RYUDHWBXSA-N 2 1 239.363 0.609 10 30 BCEEMP C=CCNC(=O)[C@H](C)[NH2+]C[C@@H]1CC[N@H+](CC)C1 ZINC000037645070 166388438 /nfs/dbraw/zinc/38/84/38/166388438.db2.gz OZPSMEVFIZERLV-RYUDHWBXSA-N 2 1 239.363 0.609 10 30 BCEEMP N/C(CCCC[N@@H+]1[C@@H]2CC[C@H]1CC(O)C2)=N/O ZINC000104282430 181182813 /nfs/dbraw/zinc/18/28/13/181182813.db2.gz FTWLHHHHGKRBRG-ZACCUICWSA-N 2 1 241.335 0.891 10 30 BCEEMP N/C(=[NH+]/O)N1CCC[N@@H+](Cc2ccccc2)CC1 ZINC000306497878 360230758 /nfs/dbraw/zinc/23/07/58/360230758.db2.gz CESSIBTWKVDZCX-UHFFFAOYSA-N 2 1 248.330 0.898 10 30 BCEEMP [NH3+]CC#Cc1ccc(C[N@@H+](CCO)C2CC2)cc1 ZINC000042480672 181346065 /nfs/dbraw/zinc/34/60/65/181346065.db2.gz QNFMOXVBXQOXRT-UHFFFAOYSA-N 2 1 244.338 0.954 10 30 BCEEMP C[N@H+]1CCC[C@@H]2C[NH+](C[C@@H]3CO3)CC[C@H]21 ZINC000227335682 371835659 /nfs/dbraw/zinc/83/56/59/371835659.db2.gz PZEFLDYKFMGGHH-IJLUTSLNSA-N 2 1 210.321 0.801 10 30 BCEEMP C[NH+]1CCC[C@@H]2C[N@H+](C[C@@H]3CO3)CC[C@H]21 ZINC000227335682 371835663 /nfs/dbraw/zinc/83/56/63/371835663.db2.gz PZEFLDYKFMGGHH-IJLUTSLNSA-N 2 1 210.321 0.801 10 30 BCEEMP C[NH+]1CCC[C@@H]2C[N@@H+](C[C@@H]3CO3)CC[C@H]21 ZINC000227335682 371835669 /nfs/dbraw/zinc/83/56/69/371835669.db2.gz PZEFLDYKFMGGHH-IJLUTSLNSA-N 2 1 210.321 0.801 10 30 BCEEMP C#CCNC(N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C)=[NH+]C ZINC000262001769 533141669 /nfs/dbraw/zinc/14/16/69/533141669.db2.gz UMQCMCLLEKGJQB-NWDGAFQWSA-N 2 1 236.363 0.513 10 30 BCEEMP CC1=CC[N@H+](CCNC2=[NH+]C[C@@H](C)N2)CC1 ZINC000262660351 135312320 /nfs/dbraw/zinc/31/23/20/135312320.db2.gz MURXVHVNCFNLGA-LLVKDONJSA-N 2 1 222.336 0.576 10 30 BCEEMP CC1=CC[N@@H+](CCNC2=[NH+]C[C@@H](C)N2)CC1 ZINC000262660351 135312322 /nfs/dbraw/zinc/31/23/22/135312322.db2.gz MURXVHVNCFNLGA-LLVKDONJSA-N 2 1 222.336 0.576 10 30 BCEEMP C[NH+]=C(NCC1CC1)NC[C@H]1CCC[N@H+]1C ZINC000262786446 135318403 /nfs/dbraw/zinc/31/84/03/135318403.db2.gz MOQOXWPFXUJYEP-LLVKDONJSA-N 2 1 224.352 0.656 10 30 BCEEMP C#CCNC(=O)[C@@H](C)[NH2+]C[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000037904937 166182861 /nfs/dbraw/zinc/18/28/61/166182861.db2.gz LAPCRPASUARFDB-NEPJUHHUSA-N 2 1 249.358 0.198 10 30 BCEEMP C#CCNC(=O)[C@@H](C)[NH2+]C[C@@H]1CC[N@H+](C2CC2)C1 ZINC000037904937 166182864 /nfs/dbraw/zinc/18/28/64/166182864.db2.gz LAPCRPASUARFDB-NEPJUHHUSA-N 2 1 249.358 0.198 10 30 BCEEMP C=CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1CC([NH3+])C2 ZINC000040750339 166368877 /nfs/dbraw/zinc/36/88/77/166368877.db2.gz IEECFWZNCFGSLY-FGWVZKOKSA-N 2 1 223.320 0.243 10 30 BCEEMP C=CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1CC([NH3+])C2 ZINC000040750339 166368879 /nfs/dbraw/zinc/36/88/79/166368879.db2.gz IEECFWZNCFGSLY-FGWVZKOKSA-N 2 1 223.320 0.243 10 30 BCEEMP CC(C)[N@@H+]1CC[C@](C#N)(N2CC[NH2+]CC2)C1 ZINC000045659071 167028745 /nfs/dbraw/zinc/02/87/45/167028745.db2.gz CHYFAYDNZBEKSC-GFCCVEGCSA-N 2 1 222.336 0.268 10 30 BCEEMP CC(C)[N@H+]1CC[C@](C#N)(N2CC[NH2+]CC2)C1 ZINC000045659071 167028749 /nfs/dbraw/zinc/02/87/49/167028749.db2.gz CHYFAYDNZBEKSC-GFCCVEGCSA-N 2 1 222.336 0.268 10 30 BCEEMP CN1CC[NH+](Cc2ccccc2C#CC[NH3+])CC1 ZINC000049608408 173087196 /nfs/dbraw/zinc/08/71/96/173087196.db2.gz OUUUBQDMUBKPMO-UHFFFAOYSA-N 2 1 243.354 0.744 10 30 BCEEMP COc1ccc(C#CC[NH3+])cc1C[N@@H+](C)CCO ZINC000049609421 175051381 /nfs/dbraw/zinc/05/13/81/175051381.db2.gz RSSQWTIYNFYXJX-UHFFFAOYSA-N 2 1 248.326 0.430 10 30 BCEEMP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1NC(N)=[NH+]N ZINC000306648809 361844040 /nfs/dbraw/zinc/84/40/40/361844040.db2.gz DNRAXKJWHOKUQE-ZYHUDNBSSA-N 2 1 247.346 0.285 10 30 BCEEMP CNC(N[C@H]1CC[N@H+](Cc2ccccc2)C1)=[NH+]N ZINC000307470511 352617086 /nfs/dbraw/zinc/61/70/86/352617086.db2.gz VTJHBFIAPKABBZ-LBPRGKRZSA-N 2 1 247.346 0.300 10 30 BCEEMP CNC(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)=[NH+]N ZINC000307470511 352617090 /nfs/dbraw/zinc/61/70/90/352617090.db2.gz VTJHBFIAPKABBZ-LBPRGKRZSA-N 2 1 247.346 0.300 10 30 BCEEMP C[NH+]=C(NC[C@@H]1CCC[N@H+]1C)N1CCCC1 ZINC000171411705 134258317 /nfs/dbraw/zinc/25/83/17/134258317.db2.gz YXKOIXUNGRVRGY-NSHDSACASA-N 2 1 224.352 0.752 10 30 BCEEMP [NH3+]CC#Cc1ccccc1C[N@H+]1CCC[C@H](O)C1 ZINC000049609801 181346848 /nfs/dbraw/zinc/34/68/48/181346848.db2.gz FLJWXUQRTMFFPA-HNNXBMFYSA-N 2 1 244.338 0.954 10 30 BCEEMP C=CCNC(=O)[C@H](C)[N@H+]1C[C@H](C)[C@@H](C[NH3+])C1 ZINC000631840805 372638786 /nfs/dbraw/zinc/63/87/86/372638786.db2.gz FIMHDLIRHYVAFS-DCAQKATOSA-N 2 1 225.336 0.204 10 30 BCEEMP CNC(N[C@@H]1C[N@H+](C(C)C)C[C@H]1C)=[NH+]C ZINC000261978893 135268853 /nfs/dbraw/zinc/26/88/53/135268853.db2.gz OJTHSJCWEZOFOM-NXEZZACHSA-N 2 1 212.341 0.510 10 30 BCEEMP C[NH+]=C(N[C@@H]1C[C@@H]1C)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262828954 135320794 /nfs/dbraw/zinc/32/07/94/135320794.db2.gz UPPHXAJTTIIDHO-HOSYDEDBSA-N 2 1 236.363 0.797 10 30 BCEEMP C[NH+]=C(N[C@@H]1C[C@@H]1C)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262828954 135320796 /nfs/dbraw/zinc/32/07/96/135320796.db2.gz UPPHXAJTTIIDHO-HOSYDEDBSA-N 2 1 236.363 0.797 10 30 BCEEMP C#CC[NH2+]C[C@@H](C)N1CCC[N@@H+](C)CC1 ZINC000053487805 166187500 /nfs/dbraw/zinc/18/75/00/166187500.db2.gz NRPIRGNXXGQMLV-GFCCVEGCSA-N 2 1 209.337 0.235 10 30 BCEEMP C=CC[N@H+]1CCC[C@H]1C(=O)N1CC[NH2+]CC1 ZINC000040508422 166355504 /nfs/dbraw/zinc/35/55/04/166355504.db2.gz GUWKQYIWYAFNQS-NSHDSACASA-N 2 1 223.320 0.069 10 30 BCEEMP C=CCNC(=O)[C@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000038042968 166389857 /nfs/dbraw/zinc/38/98/57/166389857.db2.gz MWCRXTINYGGWLC-GFCCVEGCSA-N 2 1 237.347 0.505 10 30 BCEEMP C=CCNC(=O)[C@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000038042968 166389858 /nfs/dbraw/zinc/38/98/58/166389858.db2.gz MWCRXTINYGGWLC-GFCCVEGCSA-N 2 1 237.347 0.505 10 30 BCEEMP CC(C)C[N@H+]1CCC[C@@H]1CNC1=[NH+]CCN1C ZINC000262645443 535078487 /nfs/dbraw/zinc/07/84/87/535078487.db2.gz IZCAFZBEKNSGRK-GFCCVEGCSA-N 2 1 238.379 0.998 10 30 BCEEMP C[C@H]1C[C@@H](N/C(N)=[NH+]/O)C[N@H+]1Cc1ccccc1 ZINC000307075890 351464681 /nfs/dbraw/zinc/46/46/81/351464681.db2.gz CMPDNDXSFXRJBP-CMPLNLGQSA-N 2 1 248.330 0.943 10 30 BCEEMP C[C@@H]1C[C@@H](N/C(N)=[NH+]/O)C[N@H+]1Cc1ccccc1 ZINC000307075894 351464717 /nfs/dbraw/zinc/46/47/17/351464717.db2.gz CMPDNDXSFXRJBP-ZYHUDNBSSA-N 2 1 248.330 0.943 10 30 BCEEMP CNC(=[NH2+])[C@@H]1C[N@@H+](C(C)C)CCN1C(C)C ZINC000029354795 188357454 /nfs/dbraw/zinc/35/74/54/188357454.db2.gz PQYGWTLRXPHPFV-NSHDSACASA-N 2 1 226.368 0.776 10 30 BCEEMP CNC(=[NH2+])[C@@H]1C[N@H+](C(C)C)CCN1C(C)C ZINC000029354795 188357456 /nfs/dbraw/zinc/35/74/56/188357456.db2.gz PQYGWTLRXPHPFV-NSHDSACASA-N 2 1 226.368 0.776 10 30 BCEEMP C[NH+]=C(NC[C@H]1CCC[N@H+]1C)N1CCCC1 ZINC000171411708 134258020 /nfs/dbraw/zinc/25/80/20/134258020.db2.gz YXKOIXUNGRVRGY-LLVKDONJSA-N 2 1 224.352 0.752 10 30 BCEEMP [NH3+]CC#Cc1cccc(C[N@H+]2CC[C@H](O)C2)c1 ZINC000061711468 181345830 /nfs/dbraw/zinc/34/58/30/181345830.db2.gz JCCUWBBPYULUKO-AWEZNQCLSA-N 2 1 230.311 0.563 10 30 BCEEMP C[NH+]=C(N[C@@H]1C[C@H]1C)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262828951 135321256 /nfs/dbraw/zinc/32/12/56/135321256.db2.gz UPPHXAJTTIIDHO-CKYFFXLPSA-N 2 1 236.363 0.797 10 30 BCEEMP C[NH+]=C(N[C@@H]1C[C@H]1C)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262828951 135321258 /nfs/dbraw/zinc/32/12/58/135321258.db2.gz UPPHXAJTTIIDHO-CKYFFXLPSA-N 2 1 236.363 0.797 10 30 BCEEMP C=CCNC(=O)[C@H](C)[NH2+]C[C@H]1CC[N@@H+](CC)C1 ZINC000037645069 166389500 /nfs/dbraw/zinc/38/95/00/166389500.db2.gz OZPSMEVFIZERLV-NWDGAFQWSA-N 2 1 239.363 0.609 10 30 BCEEMP C=CCNC(=O)[C@H](C)[NH2+]C[C@H]1CC[N@H+](CC)C1 ZINC000037645069 166389503 /nfs/dbraw/zinc/38/95/03/166389503.db2.gz OZPSMEVFIZERLV-NWDGAFQWSA-N 2 1 239.363 0.609 10 30 BCEEMP C[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@@H]1CCCO1 ZINC000195523211 173032154 /nfs/dbraw/zinc/03/21/54/173032154.db2.gz WYLMKEPJNDEOPL-MNOVXSKESA-N 2 1 240.351 0.164 10 30 BCEEMP N#Cc1ccc(NCC[NH+]2CCC([NH3+])CC2)cn1 ZINC000721851902 710687368 /nfs/dbraw/zinc/68/73/68/710687368.db2.gz JGLUPYIXUNIVRK-UHFFFAOYSA-N 2 1 245.330 0.788 10 30 BCEEMP CC(C)[N@@H+]1CC[C@@](C#N)(N2CC[NH2+]CC2)C1 ZINC000045659069 187269580 /nfs/dbraw/zinc/26/95/80/187269580.db2.gz CHYFAYDNZBEKSC-LBPRGKRZSA-N 2 1 222.336 0.268 10 30 BCEEMP CC(C)[N@H+]1CC[C@@](C#N)(N2CC[NH2+]CC2)C1 ZINC000045659069 187269581 /nfs/dbraw/zinc/26/95/81/187269581.db2.gz CHYFAYDNZBEKSC-LBPRGKRZSA-N 2 1 222.336 0.268 10 30 BCEEMP C[C@H]1[C@H](NC(N)=[NH+]N)CC[N@H+]1Cc1ccccc1 ZINC000306746637 350934400 /nfs/dbraw/zinc/93/44/00/350934400.db2.gz FBFPCNAWEXXGQX-CMPLNLGQSA-N 2 1 247.346 0.427 10 30 BCEEMP N#Cc1ccccc1[C@H]1CN(CC[NH3+])CC[NH2+]1 ZINC000616656786 351197613 /nfs/dbraw/zinc/19/76/13/351197613.db2.gz SOHABPKQZLFJJZ-CYBMUJFWSA-N 2 1 230.315 0.463 10 30 BCEEMP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1N/C(N)=[NH+]/O ZINC000306879946 351273437 /nfs/dbraw/zinc/27/34/37/351273437.db2.gz KGOIASSNJBWVST-ZYHUDNBSSA-N 2 1 248.330 0.800 10 30 BCEEMP [NH2+]=C(NC(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000019859220 181179851 /nfs/dbraw/zinc/17/98/51/181179851.db2.gz ZVKAFYOWFQOTCJ-UHFFFAOYSA-N 2 1 232.287 0.047 10 30 BCEEMP C[N@H+]1C[C@H]2C[NH+](CCS)C[C@@]2(C)C1 ZINC000575551900 387652388 /nfs/dbraw/zinc/65/23/88/387652388.db2.gz ZGXFDJUBYMKGGP-VHSXEESVSA-N 2 1 200.351 0.800 10 30 BCEEMP C[NH+]1C[C@H]2C[N@H+](CCS)C[C@@]2(C)C1 ZINC000575551900 387652390 /nfs/dbraw/zinc/65/23/90/387652390.db2.gz ZGXFDJUBYMKGGP-VHSXEESVSA-N 2 1 200.351 0.800 10 30 BCEEMP C[NH+]1C[C@H]2C[N@@H+](CCS)C[C@@]2(C)C1 ZINC000575551900 387652395 /nfs/dbraw/zinc/65/23/95/387652395.db2.gz ZGXFDJUBYMKGGP-VHSXEESVSA-N 2 1 200.351 0.800 10 30 BCEEMP C[N@H+]1CCC[C@H]1CNC(=[NH2+])N1CCSCC1 ZINC000261976913 135268953 /nfs/dbraw/zinc/26/89/53/135268953.db2.gz GILLKRBYLKUSQP-JTQLQIEISA-N 2 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