smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]cc(-c2ccnc(Nc3ccc(N4CCN(C(=O)C[NH+](C)C)CC4)cc3)n2)n1C(C)C ZINC000040918217 563156239 /nfs/dbraw/zinc/15/62/39/563156239.db2.gz SNNGPRMPZIXZQE-UHFFFAOYSA-N 2 2 462.602 3.183 10 0 JGAELP Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@@H+](Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000011880260 555848216 /nfs/dbraw/zinc/84/82/16/555848216.db2.gz AMZKSPOLVRJKFX-MOPGFXCFSA-N 2 2 467.561 3.217 10 0 JGAELP Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)[N@H+](Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000011880260 555848219 /nfs/dbraw/zinc/84/82/19/555848219.db2.gz AMZKSPOLVRJKFX-MOPGFXCFSA-N 2 2 467.561 3.217 10 0 JGAELP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccccc3F)C2)n1 ZINC000011971238 555874000 /nfs/dbraw/zinc/87/40/00/555874000.db2.gz QYPWOPLDRZNERU-IRLDBZIGSA-N 2 2 457.619 3.132 10 0 JGAELP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccccc3F)C2)n1 ZINC000011971238 555874002 /nfs/dbraw/zinc/87/40/02/555874002.db2.gz QYPWOPLDRZNERU-IRLDBZIGSA-N 2 2 457.619 3.132 10 0 JGAELP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccccc3F)C2)n1 ZINC000011971238 555874004 /nfs/dbraw/zinc/87/40/04/555874004.db2.gz QYPWOPLDRZNERU-IRLDBZIGSA-N 2 2 457.619 3.132 10 0 JGAELP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccccc3F)C2)n1 ZINC000011971238 555874008 /nfs/dbraw/zinc/87/40/08/555874008.db2.gz QYPWOPLDRZNERU-IRLDBZIGSA-N 2 2 457.619 3.132 10 0 JGAELP CC[NH+](CC)CCN(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1C[NH+]1CCN(C)CC1 ZINC000019838999 520639816 /nfs/dbraw/zinc/63/98/16/520639816.db2.gz NYRZEVPPHSKECW-UHFFFAOYSA-N 2 2 470.633 3.419 10 0 JGAELP Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2CCOCC2)CC1 ZINC000004143176 526732039 /nfs/dbraw/zinc/73/20/39/526732039.db2.gz BEDWAXDWZAFXKE-UHFFFAOYSA-N 2 2 461.006 3.354 10 0 JGAELP O=C(CC[C@H]1C[N@H+](Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCCC1)NCCC[NH+]1CCOCC1 ZINC000011967801 555872606 /nfs/dbraw/zinc/87/26/06/555872606.db2.gz PNBNPFBGSYYGJS-UKILVPOCSA-N 3 2 477.093 3.245 10 0 JGAELP O=C(CC[C@H]1C[N@@H+](Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCCC1)NCCC[NH+]1CCOCC1 ZINC000011967801 555872610 /nfs/dbraw/zinc/87/26/10/555872610.db2.gz PNBNPFBGSYYGJS-UKILVPOCSA-N 3 2 477.093 3.245 10 0 JGAELP CC[NH+](CC)CCN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1ccccc1F)CC2 ZINC000036026533 569750842 /nfs/dbraw/zinc/75/08/42/569750842.db2.gz FMINKRINNKQHDN-DEOSSOPVSA-N 2 2 466.601 3.143 10 0 JGAELP COc1ccc(-n2ncc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C2CC[NH2+]CC2)cc1 ZINC000020941046 195255614 /nfs/dbraw/zinc/25/56/14/195255614.db2.gz BYDKVTGDHLEJHO-UHFFFAOYSA-N 2 2 459.594 3.306 10 0 JGAELP Cn1nc(C(=O)NCCC[NH+]2CCOCC2)c2c1CC[N@H+](Cc1ccc(-c3ccccc3Cl)o1)C2 ZINC000014744843 527545244 /nfs/dbraw/zinc/54/52/44/527545244.db2.gz DIKGAQMYRZIFGV-UHFFFAOYSA-N 2 2 498.027 3.344 10 0 JGAELP Cn1nc(C(=O)NCCC[NH+]2CCOCC2)c2c1CC[N@@H+](Cc1ccc(-c3ccccc3Cl)o1)C2 ZINC000014744843 527545249 /nfs/dbraw/zinc/54/52/49/527545249.db2.gz DIKGAQMYRZIFGV-UHFFFAOYSA-N 2 2 498.027 3.344 10 0 JGAELP COc1cc(C[N@@H+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)cc(OC)c1 ZINC000064031654 569616128 /nfs/dbraw/zinc/61/61/28/569616128.db2.gz WEGSVNVBFRPFRL-RPWUZVMVSA-N 2 2 499.681 3.010 10 0 JGAELP COc1cc(C[N@H+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)cc(OC)c1 ZINC000064031654 569616129 /nfs/dbraw/zinc/61/61/29/569616129.db2.gz WEGSVNVBFRPFRL-RPWUZVMVSA-N 2 2 499.681 3.010 10 0 JGAELP COc1cc(C[NH+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)cc(OC)c1 ZINC000064031654 569616130 /nfs/dbraw/zinc/61/61/30/569616130.db2.gz WEGSVNVBFRPFRL-RPWUZVMVSA-N 2 2 499.681 3.010 10 0 JGAELP COc1cc(C[NH+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)cc(OC)c1 ZINC000064031654 569616131 /nfs/dbraw/zinc/61/61/31/569616131.db2.gz WEGSVNVBFRPFRL-RPWUZVMVSA-N 2 2 499.681 3.010 10 0 JGAELP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(O)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014976168 523121031 /nfs/dbraw/zinc/12/10/31/523121031.db2.gz IKTVDCGVIWFKKR-XUZZJYLKSA-N 2 2 455.574 3.497 10 0 JGAELP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(O)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014976168 523121042 /nfs/dbraw/zinc/12/10/42/523121042.db2.gz IKTVDCGVIWFKKR-XUZZJYLKSA-N 2 2 455.574 3.497 10 0 JGAELP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)NCc1ccco1 ZINC000012482954 527125123 /nfs/dbraw/zinc/12/51/23/527125123.db2.gz FIZKNBLKWYJGLL-VXKWHMMOSA-N 2 2 477.609 3.065 10 0 JGAELP CC[NH+](CC)CCN1C(=O)[C@@H](Cc2ccccc2)[NH2+]C12CCN(C(=O)c1ccccc1F)CC2 ZINC000036026534 569750787 /nfs/dbraw/zinc/75/07/87/569750787.db2.gz FMINKRINNKQHDN-XMMPIXPASA-N 2 2 466.601 3.143 10 0 JGAELP COc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000105000047 569849032 /nfs/dbraw/zinc/84/90/32/569849032.db2.gz OHHZGHRJIBVFMU-NVQXNPDNSA-N 2 2 484.685 3.393 10 0 JGAELP COc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000105000047 569849033 /nfs/dbraw/zinc/84/90/33/569849033.db2.gz OHHZGHRJIBVFMU-NVQXNPDNSA-N 2 2 484.685 3.393 10 0 JGAELP OCC[NH2+]CC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000020477680 527554281 /nfs/dbraw/zinc/55/42/81/527554281.db2.gz SNWCRCDHZSZIOH-UHFFFAOYSA-N 2 2 458.194 3.462 10 0 JGAELP O=C(CCC(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096319868 130064645 /nfs/dbraw/zinc/06/46/45/130064645.db2.gz NPMGCOCMPBUAPI-PVRNWPCDSA-N 2 2 486.660 3.482 10 0 JGAELP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCc2c[nH+]c[nH]2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014750155 527272462 /nfs/dbraw/zinc/27/24/62/527272462.db2.gz DQXWXEYHKJYGIA-XZOQPEGZSA-N 2 2 487.604 3.040 10 0 JGAELP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCc2c[nH+]c[nH]2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014750155 527272470 /nfs/dbraw/zinc/27/24/70/527272470.db2.gz DQXWXEYHKJYGIA-XZOQPEGZSA-N 2 2 487.604 3.040 10 0 JGAELP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCc2c[nH]c[nH+]2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014750155 527272475 /nfs/dbraw/zinc/27/24/75/527272475.db2.gz DQXWXEYHKJYGIA-XZOQPEGZSA-N 2 2 487.604 3.040 10 0 JGAELP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCc2c[nH]c[nH+]2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014750155 527272484 /nfs/dbraw/zinc/27/24/84/527272484.db2.gz DQXWXEYHKJYGIA-XZOQPEGZSA-N 2 2 487.604 3.040 10 0 JGAELP COc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000036256982 569758815 /nfs/dbraw/zinc/75/88/15/569758815.db2.gz OHHZGHRJIBVFMU-BKMJKUGQSA-N 2 2 484.685 3.393 10 0 JGAELP COc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000036256982 569758816 /nfs/dbraw/zinc/75/88/16/569758816.db2.gz OHHZGHRJIBVFMU-BKMJKUGQSA-N 2 2 484.685 3.393 10 0 JGAELP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014740913 526396464 /nfs/dbraw/zinc/39/64/64/526396464.db2.gz LORQIOMPOJXIHP-VQTJNVASSA-N 2 2 452.530 3.130 10 0 JGAELP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014740913 526396469 /nfs/dbraw/zinc/39/64/69/526396469.db2.gz LORQIOMPOJXIHP-VQTJNVASSA-N 2 2 452.530 3.130 10 0 JGAELP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014740913 526396478 /nfs/dbraw/zinc/39/64/78/526396478.db2.gz LORQIOMPOJXIHP-VQTJNVASSA-N 2 2 452.530 3.130 10 0 JGAELP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014740913 526396481 /nfs/dbraw/zinc/39/64/81/526396481.db2.gz LORQIOMPOJXIHP-VQTJNVASSA-N 2 2 452.530 3.130 10 0 JGAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC(C)C)CC1 ZINC000012036140 555889179 /nfs/dbraw/zinc/88/91/79/555889179.db2.gz LTJHHNLWTLYWQZ-LOSJGSFVSA-N 2 2 479.669 3.408 10 0 JGAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NC(C)C)CC1 ZINC000012036140 555889181 /nfs/dbraw/zinc/88/91/81/555889181.db2.gz LTJHHNLWTLYWQZ-LOSJGSFVSA-N 2 2 479.669 3.408 10 0 JGAELP COCCNC(=O)CC[C@H]1C[N@@H+](C(C)C)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012161763 555931303 /nfs/dbraw/zinc/93/13/03/555931303.db2.gz NMUDIGNYQARVDH-NZQKXSOJSA-N 2 2 484.607 3.469 10 0 JGAELP COCCNC(=O)CC[C@H]1C[N@H+](C(C)C)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012161763 555931305 /nfs/dbraw/zinc/93/13/05/555931305.db2.gz NMUDIGNYQARVDH-NZQKXSOJSA-N 2 2 484.607 3.469 10 0 JGAELP COc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000036256978 569758759 /nfs/dbraw/zinc/75/87/59/569758759.db2.gz OHHZGHRJIBVFMU-ATIYNZHBSA-N 2 2 484.685 3.393 10 0 JGAELP COc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000036256978 569758760 /nfs/dbraw/zinc/75/87/60/569758760.db2.gz OHHZGHRJIBVFMU-ATIYNZHBSA-N 2 2 484.685 3.393 10 0 JGAELP O[C@H]1CC[C@@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]C1CCCCC1 ZINC000096296060 130051680 /nfs/dbraw/zinc/05/16/80/130051680.db2.gz NFXSXIQRBZVBAT-DOEKTCAHSA-N 2 2 468.642 3.370 10 0 JGAELP O=C(CCC(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000096319869 130064664 /nfs/dbraw/zinc/06/46/64/130064664.db2.gz NPMGCOCMPBUAPI-MFUUIURDSA-N 2 2 486.660 3.482 10 0 JGAELP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]Cc3cc(-c4ccccc4)on3)CC2)cc1 ZINC000014992522 555842251 /nfs/dbraw/zinc/84/22/51/555842251.db2.gz YFDPKTGFNQGOGZ-UHFFFAOYSA-N 2 2 489.620 3.162 10 0 JGAELP COc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000245328402 570065760 /nfs/dbraw/zinc/06/57/60/570065760.db2.gz OHHZGHRJIBVFMU-GJZUVCINSA-N 2 2 484.685 3.393 10 0 JGAELP COc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000245328402 570065761 /nfs/dbraw/zinc/06/57/61/570065761.db2.gz OHHZGHRJIBVFMU-GJZUVCINSA-N 2 2 484.685 3.393 10 0 JGAELP