smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOCC(=O)N[C@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000087258786 426268817 /nfs/dbraw/zinc/26/88/17/426268817.db2.gz GBMMDGMOYYOZQU-AEFFLSMTSA-N 1 2 313.401 2.655 30 0 DFACLO Cc1ccc(NC(=O)NCc2ccccc2-n2cc[nH+]c2)nc1 ZINC000097107616 426449370 /nfs/dbraw/zinc/44/93/70/426449370.db2.gz GIRQJPIYSMYURQ-UHFFFAOYSA-N 1 2 307.357 2.897 30 0 DFACLO Nc1ccc2c(n1)NC(=O)C[C@H]2c1c[nH+]c(CC2CCCC2)[nH]1 ZINC000095512053 185376379 /nfs/dbraw/zinc/37/63/79/185376379.db2.gz FNHWAEJZUIQZIY-GFCCVEGCSA-N 1 2 311.389 2.594 30 0 DFACLO Nc1ccc2c(n1)NC(=O)C[C@H]2c1c[nH]c(CC2CCCC2)[nH+]1 ZINC000095512053 185376380 /nfs/dbraw/zinc/37/63/80/185376380.db2.gz FNHWAEJZUIQZIY-GFCCVEGCSA-N 1 2 311.389 2.594 30 0 DFACLO O=C(Cn1cc[nH+]c1)Nc1ccc(-n2ncc3ccccc32)cc1 ZINC000095987043 542557347 /nfs/dbraw/zinc/55/73/47/542557347.db2.gz ZJUHXKVWCBEXII-UHFFFAOYSA-N 1 2 317.352 2.861 30 0 DFACLO CCCCNC(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000070004976 398591550 /nfs/dbraw/zinc/59/15/50/398591550.db2.gz KHWBIYWUKRVELN-YFHOEESVSA-N 1 2 301.434 2.827 30 0 DFACLO Cc1ccc2[nH+]c(CN3CC[C@@]4(CCCO4)CCC3=O)cn2c1 ZINC000071751357 191022423 /nfs/dbraw/zinc/02/24/23/191022423.db2.gz NCJOBGXISUEWMX-GOSISDBHSA-N 1 2 313.401 2.704 30 0 DFACLO Cc1cc2n(n1)CC[N@H+](Cc1ccc(CCC(C)(C)O)cc1)C2 ZINC000072411475 191153777 /nfs/dbraw/zinc/15/37/77/191153777.db2.gz FHGNIQCFCCANNT-UHFFFAOYSA-N 1 2 313.445 2.911 30 0 DFACLO Cc1cc2n(n1)CC[N@@H+](Cc1ccc(CCC(C)(C)O)cc1)C2 ZINC000072411475 191153779 /nfs/dbraw/zinc/15/37/79/191153779.db2.gz FHGNIQCFCCANNT-UHFFFAOYSA-N 1 2 313.445 2.911 30 0 DFACLO CC(C)NC(=O)c1ccc(-c2[nH+]c3cc(N)ccc3n2C)cc1 ZINC000058863723 184130459 /nfs/dbraw/zinc/13/04/59/184130459.db2.gz JJTLDBXQAHNUEQ-UHFFFAOYSA-N 1 2 308.385 2.961 30 0 DFACLO CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1ccc2[nH+]ccn2c1 ZINC000092066505 193152628 /nfs/dbraw/zinc/15/26/28/193152628.db2.gz QMFCGGAPMOPMMI-UHFFFAOYSA-N 1 2 311.389 2.627 30 0 DFACLO CCC(=O)N1CC[NH+]([C@H](C)c2ccc(OC)c(Cl)c2)CC1 ZINC000069950092 425963947 /nfs/dbraw/zinc/96/39/47/425963947.db2.gz LOODRFSHOMAGOG-GFCCVEGCSA-N 1 2 310.825 2.964 30 0 DFACLO CCc1ccccc1OC1CN(C(=O)C[C@H](C)n2cc[nH+]c2)C1 ZINC000091746367 193101572 /nfs/dbraw/zinc/10/15/72/193101572.db2.gz PXWCLMRRGIFZNA-AWEZNQCLSA-N 1 2 313.401 2.686 30 0 DFACLO O=C1C[N@H+](CCCCO)CCN1c1ccccc1-c1ccccc1 ZINC000092046633 193147597 /nfs/dbraw/zinc/14/75/97/193147597.db2.gz DLLRDPOWUPQSFD-UHFFFAOYSA-N 1 2 324.424 2.775 30 0 DFACLO O=C1C[N@@H+](CCCCO)CCN1c1ccccc1-c1ccccc1 ZINC000092046633 193147598 /nfs/dbraw/zinc/14/75/98/193147598.db2.gz DLLRDPOWUPQSFD-UHFFFAOYSA-N 1 2 324.424 2.775 30 0 DFACLO COc1cc2c(cc1C[N@@H+]1CCn3cccc3[C@@H]1C)OCO2 ZINC000067771658 286253761 /nfs/dbraw/zinc/25/37/61/286253761.db2.gz UFWKYKPARZTDNX-LBPRGKRZSA-N 1 2 300.358 2.802 30 0 DFACLO COc1cc2c(cc1C[N@H+]1CCn3cccc3[C@@H]1C)OCO2 ZINC000067771658 286253763 /nfs/dbraw/zinc/25/37/63/286253763.db2.gz UFWKYKPARZTDNX-LBPRGKRZSA-N 1 2 300.358 2.802 30 0 DFACLO CCCOCC(=O)N[C@@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1 ZINC000087258780 283404290 /nfs/dbraw/zinc/40/42/90/283404290.db2.gz GBMMDGMOYYOZQU-FUHWJXTLSA-N 1 2 313.401 2.655 30 0 DFACLO Cc1ccc(NC(=O)N2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000016499657 182047768 /nfs/dbraw/zinc/04/77/68/182047768.db2.gz JRKGTVYJYUAVMU-UHFFFAOYSA-N 1 2 310.401 2.740 30 0 DFACLO CCC(=O)N1CC[NH+]([C@@H](C)c2ccc(OC)c(Cl)c2)CC1 ZINC000069950088 425964377 /nfs/dbraw/zinc/96/43/77/425964377.db2.gz LOODRFSHOMAGOG-LBPRGKRZSA-N 1 2 310.825 2.964 30 0 DFACLO Cc1cccc2[nH+]c(CNc3ccc(F)cc3OCCO)cn21 ZINC000083137362 185214077 /nfs/dbraw/zinc/21/40/77/185214077.db2.gz ZMHMDIJJBFAUOK-UHFFFAOYSA-N 1 2 315.348 2.765 30 0 DFACLO COc1cccc(C(=O)N2CC[NH+]=C2Cc2ccccc2)c1OC ZINC000073667372 191339459 /nfs/dbraw/zinc/33/94/59/191339459.db2.gz KGOGXHCCLYPUQV-UHFFFAOYSA-N 1 2 324.380 2.801 30 0 DFACLO OCCNc1nc(NCc2cccs2)[nH+]c2ccccc21 ZINC000096195185 426405979 /nfs/dbraw/zinc/40/59/79/426405979.db2.gz IKPAFKUPZCGKBY-UHFFFAOYSA-N 1 2 300.387 2.708 30 0 DFACLO O=C(Nc1cccc(F)c1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000020542995 182229200 /nfs/dbraw/zinc/22/92/00/182229200.db2.gz NIPDXCQMBRGHKN-UHFFFAOYSA-N 1 2 314.364 2.570 30 0 DFACLO CC[C@@H]1C[C@H](C(=O)Nc2[nH+]cnc3[nH]c(C)c(C)c32)CCO1 ZINC000097084575 426446954 /nfs/dbraw/zinc/44/69/54/426446954.db2.gz UICGSTSBBFKOCR-VXGBXAGGSA-N 1 2 302.378 2.718 30 0 DFACLO CC[C@@H]1C[C@@H](C(=O)Nc2[nH+]cnc3[nH]c(C)c(C)c32)CCO1 ZINC000097084577 426447402 /nfs/dbraw/zinc/44/74/02/426447402.db2.gz UICGSTSBBFKOCR-NWDGAFQWSA-N 1 2 302.378 2.718 30 0 DFACLO CCCOCC(=O)N[C@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1 ZINC000087258783 426269192 /nfs/dbraw/zinc/26/91/92/426269192.db2.gz GBMMDGMOYYOZQU-WMZOPIPTSA-N 1 2 313.401 2.655 30 0 DFACLO COCCn1ccnc1C[N@@H+](Cc1ccccn1)CC(C)C ZINC000055393443 425893610 /nfs/dbraw/zinc/89/36/10/425893610.db2.gz MFWIDBYBGALLNI-UHFFFAOYSA-N 1 2 302.422 2.583 30 0 DFACLO COCCn1ccnc1C[N@H+](Cc1ccccn1)CC(C)C ZINC000055393443 425893611 /nfs/dbraw/zinc/89/36/11/425893611.db2.gz MFWIDBYBGALLNI-UHFFFAOYSA-N 1 2 302.422 2.583 30 0 DFACLO Cn1cc[nH+]c1CN1CCO[C@H](c2ccc(F)c(Cl)c2)C1 ZINC000066845067 425907191 /nfs/dbraw/zinc/90/71/91/425907191.db2.gz CIGHOTBOAOAOHP-AWEZNQCLSA-N 1 2 309.772 2.786 30 0 DFACLO O=C(NCc1cn2c([nH+]1)CCCC2)N[C@H]1CCc2ccccc2C1 ZINC000069808585 425959371 /nfs/dbraw/zinc/95/93/71/425959371.db2.gz GNNBWFZOADTGRH-INIZCTEOSA-N 1 2 324.428 2.576 30 0 DFACLO C(=C\c1ccccc1)\C[NH+]1CCN(Cc2nc(C3CC3)no2)CC1 ZINC000096852327 185389743 /nfs/dbraw/zinc/38/97/43/185389743.db2.gz OQXWMZNXLUZHDN-DAXSKMNVSA-N 1 2 324.428 2.778 30 0 DFACLO Cc1ccn(-c2ccc(NCc3cn4cccc(C)c4[nH+]3)nn2)n1 ZINC000091628273 193081369 /nfs/dbraw/zinc/08/13/69/193081369.db2.gz GDDUUCIOTADQMN-UHFFFAOYSA-N 1 2 319.372 2.539 30 0 DFACLO CC[NH+](CC)c1ccc(-n2nc3cc(N)c(OC)cc3n2)cc1 ZINC000226264909 426617670 /nfs/dbraw/zinc/61/76/70/426617670.db2.gz XAZBBTRKBKQVJD-UHFFFAOYSA-N 1 2 311.389 2.858 30 0 DFACLO CC[C@H]1C[C@@H](C(=O)Nc2[nH+]cnc3[nH]c(C)c(C)c32)CCO1 ZINC000097084578 185407468 /nfs/dbraw/zinc/40/74/68/185407468.db2.gz UICGSTSBBFKOCR-RYUDHWBXSA-N 1 2 302.378 2.718 30 0 DFACLO Nc1ccc2c(n1)NC(=O)C[C@@H]2c1c[nH+]c(CC2CCCC2)[nH]1 ZINC000095512054 185376594 /nfs/dbraw/zinc/37/65/94/185376594.db2.gz FNHWAEJZUIQZIY-LBPRGKRZSA-N 1 2 311.389 2.594 30 0 DFACLO Nc1ccc2c(n1)NC(=O)C[C@@H]2c1c[nH]c(CC2CCCC2)[nH+]1 ZINC000095512054 185376595 /nfs/dbraw/zinc/37/65/95/185376595.db2.gz FNHWAEJZUIQZIY-LBPRGKRZSA-N 1 2 311.389 2.594 30 0 DFACLO C[NH+](C)[C@H](c1nnnn1-c1ccc(Cl)cc1)c1ccccc1 ZINC000075260269 191452295 /nfs/dbraw/zinc/45/22/95/191452295.db2.gz KKEPOECKBYDCET-HNNXBMFYSA-N 1 2 313.792 2.967 30 0 DFACLO CCc1ccccc1OC1CN(C(=O)C[C@@H](C)n2cc[nH+]c2)C1 ZINC000091746366 193101577 /nfs/dbraw/zinc/10/15/77/193101577.db2.gz PXWCLMRRGIFZNA-CQSZACIVSA-N 1 2 313.401 2.686 30 0 DFACLO Cc1ccc(CCNc2nc(NCCO)c3ccccc3[nH+]2)o1 ZINC000096195184 542557657 /nfs/dbraw/zinc/55/76/57/542557657.db2.gz BJNALNAGECZXQV-UHFFFAOYSA-N 1 2 312.373 2.590 30 0 DFACLO CC[C@H]1C[C@H](C(=O)Nc2[nH+]cnc3[nH]c(C)c(C)c32)CCO1 ZINC000097084576 426447267 /nfs/dbraw/zinc/44/72/67/426447267.db2.gz UICGSTSBBFKOCR-NEPJUHHUSA-N 1 2 302.378 2.718 30 0 DFACLO CSc1ccc2c(C)cc(N3CCNC(=O)CC3)[nH+]c2c1 ZINC000055036964 278174913 /nfs/dbraw/zinc/17/49/13/278174913.db2.gz UUCPKMIFWOKZSJ-UHFFFAOYSA-N 1 2 301.415 2.591 30 0 DFACLO COc1cc2c(cc1C[N@@H+]1CCn3cccc3[C@H]1C)OCO2 ZINC000067771654 286253805 /nfs/dbraw/zinc/25/38/05/286253805.db2.gz UFWKYKPARZTDNX-GFCCVEGCSA-N 1 2 300.358 2.802 30 0 DFACLO COc1cc2c(cc1C[N@H+]1CCn3cccc3[C@H]1C)OCO2 ZINC000067771654 286253807 /nfs/dbraw/zinc/25/38/07/286253807.db2.gz UFWKYKPARZTDNX-GFCCVEGCSA-N 1 2 300.358 2.802 30 0 DFACLO Cc1ccc2[nH+]c(CN3CC[C@]4(CCCO4)CCC3=O)cn2c1 ZINC000071751358 292390380 /nfs/dbraw/zinc/39/03/80/292390380.db2.gz NCJOBGXISUEWMX-SFHVURJKSA-N 1 2 313.401 2.704 30 0 DFACLO CCNc1nc(C)c(C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)s1 ZINC000095497746 185374386 /nfs/dbraw/zinc/37/43/86/185374386.db2.gz AEUAVIYDADYMDY-NSHDSACASA-N 1 2 319.434 2.626 30 0 DFACLO CCCNC(=O)c1ccc(-c2[nH+]c3cc(N)ccc3n2C)cc1 ZINC000058819678 184129401 /nfs/dbraw/zinc/12/94/01/184129401.db2.gz NMFTVOMYNVYQCE-UHFFFAOYSA-N 1 2 308.385 2.962 30 0 DFACLO COc1ccnc(Nc2ccc([NH2+]C3CCOCC3)cc2)n1 ZINC000069657445 425951702 /nfs/dbraw/zinc/95/17/02/425951702.db2.gz LNWWVNXEONDMMP-UHFFFAOYSA-N 1 2 300.362 2.820 30 0 DFACLO CCCn1cc[nH+]c1CNC(=O)Nc1c2nc[nH]c2ccc1C ZINC000096130799 426400981 /nfs/dbraw/zinc/40/09/81/426400981.db2.gz QRNCWDBPIUACQJ-UHFFFAOYSA-N 1 2 312.377 2.800 30 0 DFACLO CCc1cc(N[C@@H](C)Cn2cc[nH+]c2)nc(-c2ccncc2)n1 ZINC000095459724 185370716 /nfs/dbraw/zinc/37/07/16/185370716.db2.gz GYASJIUPBIZOFV-ZDUSSCGKSA-N 1 2 308.389 2.798 30 0 DFACLO Cn1cc[nH+]c1CN1CCO[C@@H](c2ccc(F)c(Cl)c2)C1 ZINC000066845068 425907244 /nfs/dbraw/zinc/90/72/44/425907244.db2.gz CIGHOTBOAOAOHP-CQSZACIVSA-N 1 2 309.772 2.786 30 0 DFACLO O=C(NCc1cn2c([nH+]1)CCCC2)N[C@@H]1CCc2ccccc2C1 ZINC000069808586 425958863 /nfs/dbraw/zinc/95/88/63/425958863.db2.gz GNNBWFZOADTGRH-MRXNPFEDSA-N 1 2 324.428 2.576 30 0 DFACLO c1cc(CN2CC[N@H+](Cc3ccno3)CC23CCCCC3)on1 ZINC000081526869 426223253 /nfs/dbraw/zinc/22/32/53/426223253.db2.gz YEOGFFMELYNZBE-UHFFFAOYSA-N 1 2 316.405 2.683 30 0 DFACLO c1cc(CN2CC[N@@H+](Cc3ccno3)CC23CCCCC3)on1 ZINC000081526869 426223257 /nfs/dbraw/zinc/22/32/57/426223257.db2.gz YEOGFFMELYNZBE-UHFFFAOYSA-N 1 2 316.405 2.683 30 0 DFACLO CCNc1nc(C)c(C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)s1 ZINC000095497747 185374275 /nfs/dbraw/zinc/37/42/75/185374275.db2.gz AEUAVIYDADYMDY-LLVKDONJSA-N 1 2 319.434 2.626 30 0 DFACLO CCc1cc(N[C@H](C)Cn2cc[nH+]c2)nc(-c2ccncc2)n1 ZINC000095459725 185370765 /nfs/dbraw/zinc/37/07/65/185370765.db2.gz GYASJIUPBIZOFV-CYBMUJFWSA-N 1 2 308.389 2.798 30 0 DFACLO CCCOCC(=O)N[C@@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000087258785 426268970 /nfs/dbraw/zinc/26/89/70/426268970.db2.gz GBMMDGMOYYOZQU-SJLPKXTDSA-N 1 2 313.401 2.655 30 0 DFACLO