smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(-c2ccc(C(N)=[NH2+])cc2)c[n+]2ccccc12 ZINC000006072362 170174016 /nfs/dbraw/zinc/17/40/16/170174016.db2.gz JJDKCOGUQANFOO-UHFFFAOYSA-N 2 0 251.313 1.715 1 0 CDAFRP CC(C)[C@@H]([NH3+])C(=O)OCc1cccc(NC(N)=[NH2+])c1 ZINC000045336351 175360982 /nfs/dbraw/zinc/36/09/82/175360982.db2.gz CLFKRUPVXBZVAA-LLVKDONJSA-N 2 0 264.329 1.018 1 0 CDAFRP C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(N(C)C(C)C)c2)C1 ZINC000071405055 176155544 /nfs/dbraw/zinc/15/55/44/176155544.db2.gz JRVJEJHULGMYIV-LLVKDONJSA-N 2 0 263.389 1.307 1 0 CDAFRP CC(C)(C[NH+]1CCC2(CC[NH2+]CC2)CC1)N1CCOCC1 ZINC000072150625 176326239 /nfs/dbraw/zinc/32/62/39/176326239.db2.gz FEGNYLKNUMYQPK-UHFFFAOYSA-N 2 0 295.471 1.563 1 0 CDAFRP Clc1ccccc1CN1CC[NH2+]C[C@H]1C1=[NH+]CCN1 ZINC000055906557 526989197 /nfs/dbraw/zinc/98/91/97/526989197.db2.gz SICODFNKZYJSOI-ZDUSSCGKSA-N 2 0 278.787 1.116 1 0 CDAFRP NC(=[NH2+])c1ccc(-n2cc3ccc(C(N)=[NH2+])cc3n2)cc1 ZINC000169318159 188657763 /nfs/dbraw/zinc/65/77/63/188657763.db2.gz GWODBLABCFTQHS-UHFFFAOYSA-N 2 0 278.319 1.594 1 0 CDAFRP C[C@@]1(C2CC2)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(Cl)cc1 ZINC000072104676 176315936 /nfs/dbraw/zinc/31/59/36/176315936.db2.gz GHPLSYRPHUOYLA-CQSZACIVSA-N 2 0 291.786 1.911 1 0 CDAFRP Cn1cc[n+](CCCCCCCC[n+]2ccn(C)c2)c1 ZINC000038349005 174141049 /nfs/dbraw/zinc/14/10/49/174141049.db2.gz CWDHYTKTCMZNEC-UHFFFAOYSA-N 2 0 276.428 1.979 1 0 CDAFRP C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NCC(C)C)c2)C1 ZINC000071331672 176125288 /nfs/dbraw/zinc/12/52/88/176125288.db2.gz PICSWVJBZNFKQI-LLVKDONJSA-N 2 0 263.389 1.530 1 0 CDAFRP CC(C)[C@H]([NH3+])C(=O)OCc1cccc(NC(N)=[NH2+])c1 ZINC000045337397 175360689 /nfs/dbraw/zinc/36/06/89/175360689.db2.gz CLFKRUPVXBZVAA-NSHDSACASA-N 2 0 264.329 1.018 1 0 CDAFRP CC[NH2+]CCC[NH2+]C1CCC([NH2+]CCC[NH2+]CC)CC1 ZINC000013604298 170568511 /nfs/dbraw/zinc/56/85/11/170568511.db2.gz IPIMWLRTLPSLPA-UHFFFAOYSA-N 4 0 284.492 1.476 1 0 CDAFRP [NH3+]CCCCc1ccc(CCCCNC(=O)CC[NH3+])s1 ZINC000028652609 171569690 /nfs/dbraw/zinc/56/96/90/171569690.db2.gz LPHHBBDERIETSB-UHFFFAOYSA-N 2 0 297.468 1.817 1 0 CDAFRP CC[C@]1(C)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(Cl)cc1 ZINC000072104867 176315783 /nfs/dbraw/zinc/31/57/83/176315783.db2.gz DKDJUTMFAVGBJC-CYBMUJFWSA-N 2 0 279.775 1.911 1 0 CDAFRP C[C@H](CCC[NH3+])[NH+]([C@H](C)CCC[NH3+])[C@@H](C)CCC[NH3+] ZINC000027181819 171509527 /nfs/dbraw/zinc/50/95/27/171509527.db2.gz WCKSNWWVPOWDHT-KFWWJZLASA-N 4 0 272.481 1.671 1 0 CDAFRP NC(=[NH2+])c1ccc(-c2[nH]c3cc(C(N)=[NH2+])ccc3c2N)cc1 ZINC000006093352 170175587 /nfs/dbraw/zinc/17/55/87/170175587.db2.gz YUOZLSIYZUGXHG-UHFFFAOYSA-N 2 0 292.346 1.985 1 0 CDAFRP COc1cccc(CCc2cccc(OC)[n+]2C)[n+]1C ZINC000096938820 185132733 /nfs/dbraw/zinc/13/27/33/185132733.db2.gz CMIDSRBTXGZGBL-UHFFFAOYSA-N 2 0 274.364 1.138 1 0 CDAFRP [NH3+]CC[C@H]1C[NH+]=C(Nc2cccc(C(F)(F)F)c2)N1 ZINC000066166793 527195360 /nfs/dbraw/zinc/19/53/60/527195360.db2.gz DWJUTEFNSYGWOZ-JTQLQIEISA-N 2 0 272.274 1.794 1 0 CDAFRP CC1(C)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(Cl)cc1 ZINC000045287968 175353938 /nfs/dbraw/zinc/35/39/38/175353938.db2.gz SBKYYXXZVYBKGY-UHFFFAOYSA-N 2 0 265.748 1.521 1 0 CDAFRP COCc1ncc(C[NH+]2CCC3(CC[NH2+]CC3)CC2)cn1 ZINC000072131918 176321497 /nfs/dbraw/zinc/32/14/97/176321497.db2.gz AVCCJWHOHSLNDO-UHFFFAOYSA-N 2 0 290.411 1.589 1 0 CDAFRP CC(C)[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]C(C)C ZINC000026498990 171488189 /nfs/dbraw/zinc/48/81/89/171488189.db2.gz DBPFTTLMMLBIMD-UHFFFAOYSA-N 4 0 286.508 1.722 1 0 CDAFRP C[C@H](CCC[NH3+])[NH+]([C@@H](C)CCC[NH3+])[C@@H](C)CCC[NH3+] ZINC000027181810 171509512 /nfs/dbraw/zinc/50/95/12/171509512.db2.gz WCKSNWWVPOWDHT-SOUVJXGZSA-N 4 0 272.481 1.671 1 0 CDAFRP [NH3+]CCCC[NH2+]CCCC[NH2+]CC1=CC=CCC1 ZINC000028469195 171559993 /nfs/dbraw/zinc/55/99/93/171559993.db2.gz WAUJCPVEZNENKB-UHFFFAOYSA-N 3 0 251.418 1.961 1 0 CDAFRP Cc1ccc(C[N@H+]2C[C@H](OCC[NH+](C)C)[C@@H]3COC[C@@H]32)o1 ZINC000299842383 333187847 /nfs/dbraw/zinc/18/78/47/333187847.db2.gz OIFURZPPTVMBCR-PMPSAXMXSA-N 2 0 294.395 1.365 1 0 CDAFRP [NH3+]CCCCc1ccc(CCOCCOCC[NH3+])s1 ZINC000028652605 171569628 /nfs/dbraw/zinc/56/96/28/171569628.db2.gz VXSHGMNSJXVSLY-UHFFFAOYSA-N 2 0 286.441 1.564 1 0 CDAFRP NC(=[NH2+])Nc1ccc2c(c1)Cc1cc(NC(N)=[NH2+])ccc1-2 ZINC000009279435 170369712 /nfs/dbraw/zinc/36/97/12/170369712.db2.gz WPXDFZVGOJKZMG-UHFFFAOYSA-N 2 0 280.335 1.869 1 0 CDAFRP CC[NH2+]CCCC[NH2+]CCC[NH2+]CCCC[NH2+]CC ZINC000013604289 170568613 /nfs/dbraw/zinc/56/86/13/170568613.db2.gz QRNOIWMNQISSJC-UHFFFAOYSA-N 4 0 272.481 1.335 1 0 CDAFRP CC[C@@]1(C)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(Cl)cc1 ZINC000072104868 176316001 /nfs/dbraw/zinc/31/60/01/176316001.db2.gz DKDJUTMFAVGBJC-ZDUSSCGKSA-N 2 0 279.775 1.911 1 0 CDAFRP CC[NH2+]CCCC[NH2+]C[C@@H]1C[C@@H]1C[NH2+]CCCC[NH2+]CC ZINC000003994238 169927893 /nfs/dbraw/zinc/92/78/93/169927893.db2.gz BAOFSMLABBUBJP-CALCHBBNSA-N 4 0 298.519 1.581 1 0 CDAFRP O[C@H]1CCC[N@@H+]2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@@H]12 ZINC000014509612 560222108 /nfs/dbraw/zinc/22/21/08/560222108.db2.gz JMXNBIDTNISOTA-YTFOTSKYSA-N 2 0 250.386 1.316 1 0 biogenic,in-vitro CDAFRP O[C@@H]1CCC[N@@H+]2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@@H]12 ZINC000014509609 560222145 /nfs/dbraw/zinc/22/21/45/560222145.db2.gz JMXNBIDTNISOTA-LXFSFDBISA-N 2 0 250.386 1.316 1 0 in-vitro CDAFRP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc2c(c1)CCCC2 ZINC000029217711 581092272 /nfs/dbraw/zinc/09/22/72/581092272.db2.gz LSZSAJZDEGCJOE-UHFFFAOYSA-N 2 0 271.368 1.751 1 0 CDAFRP CC1CCN(C(=O)[C@H]([NH3+])Cc2cccc(C(N)=[NH2+])c2)CC1 ZINC000007260648 170274058 /nfs/dbraw/zinc/27/40/58/170274058.db2.gz QSZYNZWMQLIZPV-CQSZACIVSA-N 2 0 288.395 1.099 1 0 CDAFRP O[C@@H]1CC[N@@H+]2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1 ZINC000085541041 560071525 /nfs/dbraw/zinc/07/15/25/560071525.db2.gz MMXKVQSOWVEFOB-SBJFKYEJSA-N 2 0 250.386 1.316 1 0 biogenic,in-vitro CDAFRP CNc1ccccc1C(=O)NCCCC[NH2+]CCC[NH3+] ZINC000040564799 174336850 /nfs/dbraw/zinc/33/68/50/174336850.db2.gz ITORQWNOALFGJA-UHFFFAOYSA-N 2 0 278.400 1.177 1 0 CDAFRP NC(=[NH2+])c1ccc(C(=O)Nc2cccc(C(N)=[NH2+])c2)cc1 ZINC000045323032 175359632 /nfs/dbraw/zinc/35/96/32/175359632.db2.gz KAOMHENLNLOPQR-UHFFFAOYSA-N 2 0 281.319 1.507 1 0 CDAFRP CC[NH2+]CCn1c2ccccc2nc1N1CC[NH+](C)CC1 ZINC000038142554 174134471 /nfs/dbraw/zinc/13/44/71/174134471.db2.gz XZBIRSUBPWOUTN-UHFFFAOYSA-N 2 0 287.411 1.398 1 0 CDAFRP CC[C@]1(C)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(OC)cc1 ZINC000072106150 176316470 /nfs/dbraw/zinc/31/64/70/176316470.db2.gz NQTWNIILZZCFLR-CQSZACIVSA-N 2 0 275.356 1.266 1 0 CDAFRP NC1=[NH+]C[C@H](CCCC[NH3+])N1CC1CCCCC1 ZINC000012726987 170504892 /nfs/dbraw/zinc/50/48/92/170504892.db2.gz JUWXESMGVXGIRT-ZDUSSCGKSA-N 2 0 252.406 1.695 3 0 CDAFRP C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(N3CCCC3)c2)C1 ZINC000071341281 176130154 /nfs/dbraw/zinc/13/01/54/176130154.db2.gz KQALDOIDJJPUHL-LLVKDONJSA-N 2 0 261.373 1.062 1 0 CDAFRP C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NCC(C)(C)C)c2)C1 ZINC000071418525 176160323 /nfs/dbraw/zinc/16/03/23/176160323.db2.gz BEYCZAXPXQZGCU-LLVKDONJSA-N 2 0 277.416 1.920 1 0 CDAFRP C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NC3CCCC3)c2)C1 ZINC000071341793 176130147 /nfs/dbraw/zinc/13/01/47/176130147.db2.gz YRVJMPFPNDEDBN-GFCCVEGCSA-N 2 0 275.400 1.816 1 0 CDAFRP NC(=[NH2+])c1ccc(NCCNc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000005933195 170157366 /nfs/dbraw/zinc/15/73/66/170157366.db2.gz XEJKYNUTJGTYGY-UHFFFAOYSA-N 2 0 296.378 1.779 1 0 CDAFRP CC1(C)NC(=[NH2+])NC(NCCc2ccc(Cl)cc2)=[NH+]1 ZINC000071282143 176108581 /nfs/dbraw/zinc/10/85/81/176108581.db2.gz AKVSATUATZDDBP-UHFFFAOYSA-N 2 0 279.775 1.482 1 0 CDAFRP [NH2+]=C1NC(=[NH2+])N(Cc2ccc(F)cc2)C2(CCCCC2)N1 ZINC000072106015 176316165 /nfs/dbraw/zinc/31/61/65/176316165.db2.gz OWBCJGRMQNOATB-UHFFFAOYSA-N 2 0 289.358 1.931 1 0 CDAFRP [NH3+][C@@H](Cc1ccccc1)C(O)[C@@H]([NH3+])Cc1ccccc1 ZINC000052956156 527337661 /nfs/dbraw/zinc/33/76/61/527337661.db2.gz GZBLEJZADHZBBZ-HOTGVXAUSA-N 2 0 270.376 1.487 1 0 in-vivo CDAFRP COc1ccc(CN2C(=[NH2+])NC(=[NH2+])NC23CCCC3)cc1 ZINC000072105220 176316445 /nfs/dbraw/zinc/31/64/45/176316445.db2.gz VRRNNHAFFMKQCB-UHFFFAOYSA-N 2 0 287.367 1.411 1 0 CDAFRP [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CCCCC1CC1 ZINC000027309959 171512885 /nfs/dbraw/zinc/51/28/85/171512885.db2.gz XSGLCCDFNZJHTJ-UHFFFAOYSA-N 4 0 298.519 1.855 1 0 CDAFRP C[NH2+][C@@H]1CCN(c2cc(N)nc(NC3CCCC3)n2)C1 ZINC000071405034 176155348 /nfs/dbraw/zinc/15/53/48/176155348.db2.gz UGJJQVQFBJRCAA-LLVKDONJSA-N 2 0 276.388 1.211 1 0 CDAFRP NC(=[NH2+])c1ccc(-c2cn3cc(C(N)=[NH2+])ccc3n2)cc1 ZINC000169318161 188657322 /nfs/dbraw/zinc/65/73/22/188657322.db2.gz RMOWVVABKGNCNT-UHFFFAOYSA-N 2 0 278.319 1.569 1 0 CDAFRP [NH3+]CCCN(CC[NH3+])CCc1c[nH]c2ccccc12 ZINC000026385811 171481644 /nfs/dbraw/zinc/48/16/44/171481644.db2.gz IMVVYDZNEDACMQ-UHFFFAOYSA-N 2 0 260.385 1.320 1 0 CDAFRP CC[C@@]1(C)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(C)cc1 ZINC000072106012 176316389 /nfs/dbraw/zinc/31/63/89/176316389.db2.gz MEKVZMDZIJKHCU-AWEZNQCLSA-N 2 0 259.357 1.566 1 0 CDAFRP O[C@H]1[C@H]([NH+]2CC=CC2)c2ccccc2C12CC[NH2+]CC2 ZINC000019635450 285371493 /nfs/dbraw/zinc/37/14/93/285371493.db2.gz YTRZZXORZFBACL-CVEARBPZSA-N 2 0 270.376 1.595 1 0 CDAFRP COc1cc(C(N)=[NH2+])ccc1OCc1cccc(C(N)=[NH2+])c1 ZINC000096910527 185128910 /nfs/dbraw/zinc/12/89/10/185128910.db2.gz VNVSHZQMTLZBMZ-UHFFFAOYSA-N 2 0 298.346 1.842 1 0 CDAFRP [NH3+]CC[C@H]1C[NH+]=C(Nc2ccccc2Br)N1 ZINC000066156934 527195044 /nfs/dbraw/zinc/19/50/44/527195044.db2.gz LGWDLMLWZADYHF-QMMMGPOBSA-N 2 0 283.173 1.538 1 0 CDAFRP CC(C)=CCNC(=[NH2+])NCC1CCC(C[NH3+])CC1 ZINC000040829390 174411727 /nfs/dbraw/zinc/41/17/27/174411727.db2.gz VEVZNXIWKHMXQD-UHFFFAOYSA-N 2 0 252.406 1.832 1 0 CDAFRP CC[C@H](C)[C@H]([NH3+])C(=O)OCc1cccc(NC(N)=[NH2+])c1 ZINC000045337351 175360799 /nfs/dbraw/zinc/36/07/99/175360799.db2.gz AKQJIOMDSJWVGR-CABZTGNLSA-N 2 0 278.356 1.409 1 0 CDAFRP C[C@]1(C2CC2)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(Cl)cc1 ZINC000072104675 176315726 /nfs/dbraw/zinc/31/57/26/176315726.db2.gz GHPLSYRPHUOYLA-AWEZNQCLSA-N 2 0 291.786 1.911 1 0 CDAFRP NC(=[NH2+])NCCC[NH+]1CCC(c2ccccc2)CC1 ZINC000027742497 171531270 /nfs/dbraw/zinc/53/12/70/171531270.db2.gz DFQDJNWZMMBGQN-UHFFFAOYSA-N 2 0 260.385 1.739 1 0 CDAFRP NC(=[NH2+])Nc1ccc(Cc2cccc(NC(N)=[NH2+])c2)cc1 ZINC000169325203 188658627 /nfs/dbraw/zinc/65/86/27/188658627.db2.gz FGIPJLVOQJJYPT-UHFFFAOYSA-N 2 0 282.351 1.888 1 0 CDAFRP O[C@H]1CN(c2cc[nH+]cc2)CC[N@H+](Cc2ccccc2)C1 ZINC000095526722 285329393 /nfs/dbraw/zinc/32/93/93/285329393.db2.gz NOMVHTFWHUKTFO-QGZVFWFLSA-N 2 0 283.375 1.765 1 0 CDAFRP Cc1ccc(CN2C(=[NH2+])NC(=[NH2+])NC23CCCC3)cc1 ZINC000072104789 176315976 /nfs/dbraw/zinc/31/59/76/176315976.db2.gz MVUIUWRDUFQHPY-UHFFFAOYSA-N 2 0 271.368 1.710 1 0 CDAFRP Clc1ccccc1CN1CC[NH2+]C[C@@H]1C1=[NH+]CCN1 ZINC000055906556 526988857 /nfs/dbraw/zinc/98/88/57/526988857.db2.gz SICODFNKZYJSOI-CYBMUJFWSA-N 2 0 278.787 1.116 1 0 CDAFRP [NH3+]CCCC[NH2+]CCCCNC1=[NH+]CCCCC1 ZINC000064454461 527176708 /nfs/dbraw/zinc/17/67/08/527176708.db2.gz NPZCJJPXJMHFFD-UHFFFAOYSA-N 3 0 254.422 1.657 1 0 CDAFRP NC(=[NH2+])c1ccc(-n2cc3cc(C(N)=[NH2+])ccc3n2)cc1 ZINC000006535306 170211108 /nfs/dbraw/zinc/21/11/08/170211108.db2.gz CYQQTCGLFBQQJR-UHFFFAOYSA-N 2 0 278.319 1.594 1 0 CDAFRP CC[C@]1(C)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(C)cc1 ZINC000072106011 176316267 /nfs/dbraw/zinc/31/62/67/176316267.db2.gz MEKVZMDZIJKHCU-CQSZACIVSA-N 2 0 259.357 1.566 1 0 CDAFRP CC[C@@]1(C)NC(=[NH2+])NC(=[NH2+])N1Cc1ccc(OC)cc1 ZINC000072106151 176316475 /nfs/dbraw/zinc/31/64/75/176316475.db2.gz NQTWNIILZZCFLR-AWEZNQCLSA-N 2 0 275.356 1.266 1 0 CDAFRP CC1CCN(C(=O)[C@@H]([NH3+])Cc2cccc(C(N)=[NH2+])c2)CC1 ZINC000007260653 170273903 /nfs/dbraw/zinc/27/39/03/170273903.db2.gz QSZYNZWMQLIZPV-AWEZNQCLSA-N 2 0 288.395 1.099 1 0 CDAFRP CC1=C[C@@H](C)[C@H](C[NH2+]CCN2CC[NH2+]CC2)[C@H](C)C1 ZINC000019771010 278505873 /nfs/dbraw/zinc/50/58/73/278505873.db2.gz VYWIPLBVFRKSKW-OAGGEKHMSA-N 2 0 265.445 1.720 1 0 CDAFRP