smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(C[N@@H+](CC2CC2)C2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000036093179 202315218 /nfs/dbraw/zinc/31/52/18/202315218.db2.gz SKZBOHXRCSRFPS-UHFFFAOYSA-N 2 1 330.369 3.809 1 0 EHAFMP C[NH+](C)CCCN1CCCc2cc(NC(=[NH2+])c3cccs3)ccc21 ZINC000073156248 203259009 /nfs/dbraw/zinc/25/90/09/203259009.db2.gz YTJHJFNOCXBJFN-UHFFFAOYSA-N 2 1 342.512 3.890 1 0 EHAFMP CC(C)N[C@@H](c1ccc(O)cc1)[C@H]([NH2+]C(C)C)c1ccc(O)cc1 ZINC000027978100 202162890 /nfs/dbraw/zinc/16/28/90/202162890.db2.gz GYCBFWKTALVOTL-BGYRXZFFSA-N 2 1 328.456 3.876 1 0 EHAFMP c1ccc2c(c1)onc2C1CC[NH+](CCC[NH+]2CCCCC2)CC1 ZINC000034801047 202277586 /nfs/dbraw/zinc/27/75/86/202277586.db2.gz SAPBLMHILRUAOB-UHFFFAOYSA-N 2 1 327.472 3.883 1 0 EHAFMP OCCCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](C[NH+]1Cc1ccccc1)[C@@H]23 ZINC000072113279 203162465 /nfs/dbraw/zinc/16/24/65/203162465.db2.gz WLTUSPOXUMWKCR-CBPXPLCBSA-N 2 1 342.527 3.524 1 0 EHAFMP OCCCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@@H+]1Cc1ccccc1)[C@@H]23 ZINC000072113279 203162468 /nfs/dbraw/zinc/16/24/68/203162468.db2.gz WLTUSPOXUMWKCR-CBPXPLCBSA-N 2 1 342.527 3.524 1 0 EHAFMP OCCCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@H+]1Cc1ccccc1)[C@@H]23 ZINC000072113279 203162472 /nfs/dbraw/zinc/16/24/72/203162472.db2.gz WLTUSPOXUMWKCR-CBPXPLCBSA-N 2 1 342.527 3.524 1 0 EHAFMP C[N@@H+](Cc1ccc(-n2cccn2)cc1)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000055133490 214278008 /nfs/dbraw/zinc/27/80/08/214278008.db2.gz YSCFJWKZERANJL-PZJWPPBQSA-N 2 1 338.499 3.569 1 0 EHAFMP C[N@H+](Cc1ccc(-n2cccn2)cc1)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000055133490 214278010 /nfs/dbraw/zinc/27/80/10/214278010.db2.gz YSCFJWKZERANJL-PZJWPPBQSA-N 2 1 338.499 3.569 1 0 EHAFMP C[NH+](Cc1ccc(-n2cccn2)cc1)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000055133490 214278013 /nfs/dbraw/zinc/27/80/13/214278013.db2.gz YSCFJWKZERANJL-PZJWPPBQSA-N 2 1 338.499 3.569 1 0 EHAFMP C[NH+](Cc1ccc(-n2cccn2)cc1)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000055133490 214278016 /nfs/dbraw/zinc/27/80/16/214278016.db2.gz YSCFJWKZERANJL-PZJWPPBQSA-N 2 1 338.499 3.569 1 0 EHAFMP Cc1ccc([C@@H](C)[N@H+](CCCC[NH3+])Cc2nc3ccccc3[nH]2)nc1 ZINC000066076147 215006143 /nfs/dbraw/zinc/00/61/43/215006143.db2.gz KGGFZZBLEQCXHG-MRXNPFEDSA-N 2 1 337.471 3.568 1 0 EHAFMP Cc1ccc([C@@H](C)[N@@H+](CCCC[NH3+])Cc2nc3ccccc3[nH]2)nc1 ZINC000066076147 215006145 /nfs/dbraw/zinc/00/61/45/215006145.db2.gz KGGFZZBLEQCXHG-MRXNPFEDSA-N 2 1 337.471 3.568 1 0 EHAFMP [NH3+]CCCC[N@H+](Cc1ncccc1Cl)[C@H]1CCCc2cccnc21 ZINC000066077035 215006496 /nfs/dbraw/zinc/00/64/96/215006496.db2.gz FOWXMKVMFNLPCV-SFHVURJKSA-N 2 1 344.890 3.749 1 0 EHAFMP [NH3+]CCCC[N@@H+](Cc1ncccc1Cl)[C@H]1CCCc2cccnc21 ZINC000066077035 215006501 /nfs/dbraw/zinc/00/65/01/215006501.db2.gz FOWXMKVMFNLPCV-SFHVURJKSA-N 2 1 344.890 3.749 1 0 EHAFMP [NH2+]=C(Nc1ccc2c(c1)CCCN2C1CC[NH2+]CC1)c1cccs1 ZINC000073141899 216354934 /nfs/dbraw/zinc/35/49/34/216354934.db2.gz NBSOQAZGWMLSSH-UHFFFAOYSA-N 2 1 340.496 3.690 1 0 EHAFMP C[C@@H]1C[C@@H](N2CCc3cc(NC(=[NH2+])c4cccs4)ccc32)CC[NH2+]1 ZINC000169292928 533592339 /nfs/dbraw/zinc/59/23/39/533592339.db2.gz VMFWQYNIDQYSKD-CJNGLKHVSA-N 2 1 340.496 3.689 1 0 EHAFMP [NH3+][C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H]([N@@H+]2CCC(F)(F)C2)CC1 ZINC000101402992 219125625 /nfs/dbraw/zinc/12/56/25/219125625.db2.gz GBJJZFBVFIXPDI-ISTRZQFTSA-N 2 1 344.396 3.734 1 0 EHAFMP [NH3+][C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H]([N@H+]2CCC(F)(F)C2)CC1 ZINC000101402992 219125628 /nfs/dbraw/zinc/12/56/28/219125628.db2.gz GBJJZFBVFIXPDI-ISTRZQFTSA-N 2 1 344.396 3.734 1 0 EHAFMP Cc1ccc2[nH]c3c(c2c1)CC[N@H+](CCCC[NH3+])[C@@H]3c1cccc(O)c1 ZINC000049799651 214032999 /nfs/dbraw/zinc/03/29/99/214032999.db2.gz BXICQWZRPBPABK-JOCHJYFZSA-N 2 1 349.478 3.868 1 0 EHAFMP Cc1ccc2[nH]c3c(c2c1)CC[N@@H+](CCCC[NH3+])[C@@H]3c1cccc(O)c1 ZINC000049799651 214033002 /nfs/dbraw/zinc/03/30/02/214033002.db2.gz BXICQWZRPBPABK-JOCHJYFZSA-N 2 1 349.478 3.868 1 0 EHAFMP CC[C@@H](c1ccccn1)[N@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066077041 215007118 /nfs/dbraw/zinc/00/71/18/215007118.db2.gz CBTBTGVOMAJKEB-IBGZPJMESA-N 2 1 337.471 3.650 1 0 EHAFMP CC[C@@H](c1ccccn1)[N@@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066077041 215007122 /nfs/dbraw/zinc/00/71/22/215007122.db2.gz CBTBTGVOMAJKEB-IBGZPJMESA-N 2 1 337.471 3.650 1 0 EHAFMP CC[C@H](c1ccccn1)[N@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066077043 215006819 /nfs/dbraw/zinc/00/68/19/215006819.db2.gz CBTBTGVOMAJKEB-LJQANCHMSA-N 2 1 337.471 3.650 1 0 EHAFMP CC[C@H](c1ccccn1)[N@@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066077043 215006822 /nfs/dbraw/zinc/00/68/22/215006822.db2.gz CBTBTGVOMAJKEB-LJQANCHMSA-N 2 1 337.471 3.650 1 0 EHAFMP [NH3+]CCc1c[nH+]c(C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1 ZINC000029411523 212665386 /nfs/dbraw/zinc/66/53/86/212665386.db2.gz WCPVQPRYPPEEPU-UHFFFAOYSA-N 2 1 335.495 3.900 1 0 EHAFMP CC[NH+](CC)CCCCNc1[nH+]cc(C)c2c1c1cnccc1n2C ZINC000005139268 210398535 /nfs/dbraw/zinc/39/85/35/210398535.db2.gz XAFHQAWYXDRDSJ-UHFFFAOYSA-N 2 1 339.487 3.964 1 0 EHAFMP [NH3+][C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H]([N@@H+]2CCC(F)(F)C2)CC1 ZINC000101402987 219125941 /nfs/dbraw/zinc/12/59/41/219125941.db2.gz GBJJZFBVFIXPDI-SRCQZFHVSA-N 2 1 344.396 3.734 1 0 EHAFMP [NH3+][C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H]([N@H+]2CCC(F)(F)C2)CC1 ZINC000101402987 219125943 /nfs/dbraw/zinc/12/59/43/219125943.db2.gz GBJJZFBVFIXPDI-SRCQZFHVSA-N 2 1 344.396 3.734 1 0 EHAFMP Cc1cccnc1[C@@H](C)[N@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076855 215006672 /nfs/dbraw/zinc/00/66/72/215006672.db2.gz NJQLJSGBWOUGLN-MRXNPFEDSA-N 2 1 337.471 3.568 1 0 EHAFMP Cc1cccnc1[C@@H](C)[N@@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076855 215006676 /nfs/dbraw/zinc/00/66/76/215006676.db2.gz NJQLJSGBWOUGLN-MRXNPFEDSA-N 2 1 337.471 3.568 1 0 EHAFMP CC(C)C[N@@H+](Cc1ccccc1OC(F)(F)F)C1CC[NH2+]CC1 ZINC000036093169 213062043 /nfs/dbraw/zinc/06/20/43/213062043.db2.gz DPQLHMMSFBIQBE-UHFFFAOYSA-N 2 1 330.394 3.795 1 0 EHAFMP Cc1cccc([C@@H](C)[N@H+](CCCC[NH3+])Cc2nc3ccccc3[nH]2)n1 ZINC000066080065 215007984 /nfs/dbraw/zinc/00/79/84/215007984.db2.gz BBBZKTHPTJZGIN-MRXNPFEDSA-N 2 1 337.471 3.568 1 0 EHAFMP Cc1cccc([C@@H](C)[N@@H+](CCCC[NH3+])Cc2nc3ccccc3[nH]2)n1 ZINC000066080065 215007988 /nfs/dbraw/zinc/00/79/88/215007988.db2.gz BBBZKTHPTJZGIN-MRXNPFEDSA-N 2 1 337.471 3.568 1 0 EHAFMP Cc1ccc2[nH]c3c(c2c1)CC[N@H+](CCCC[NH3+])[C@H]3c1cccc(O)c1 ZINC000049799650 214032399 /nfs/dbraw/zinc/03/23/99/214032399.db2.gz BXICQWZRPBPABK-QFIPXVFZSA-N 2 1 349.478 3.868 1 0 EHAFMP Cc1ccc2[nH]c3c(c2c1)CC[N@@H+](CCCC[NH3+])[C@H]3c1cccc(O)c1 ZINC000049799650 214032401 /nfs/dbraw/zinc/03/24/01/214032401.db2.gz BXICQWZRPBPABK-QFIPXVFZSA-N 2 1 349.478 3.868 1 0 EHAFMP Cc1cc(C)nc(C[N@@H+](CCCC[NH3+])[C@@H]2CCCc3cccnc32)c1 ZINC000066079682 215007640 /nfs/dbraw/zinc/00/76/40/215007640.db2.gz YFAGKMFPCCCDTH-HXUWFJFHSA-N 2 1 338.499 3.712 1 0 EHAFMP CC[NH+](CC)CCCNc1[nH+]cc(C)c2c1c1cnccc1n2C ZINC000005139280 210397748 /nfs/dbraw/zinc/39/77/48/210397748.db2.gz SFHINVDDPUSFOC-UHFFFAOYSA-N 2 1 325.460 3.574 1 0 EHAFMP Cc1nc(C)c(C[N@@H+]2CC[C@H](C3CC[NH+](CC(C)C)CC3)C2)nc1C ZINC000011952299 211274553 /nfs/dbraw/zinc/27/45/53/211274553.db2.gz ZCXRRUWCGVBKCM-FQEVSTJZSA-N 2 1 344.547 3.592 1 0 EHAFMP Cc1ccc([C@H](C)[N@H+](CCCC[NH3+])Cc2nc3ccccc3[nH]2)nc1 ZINC000066076149 215006794 /nfs/dbraw/zinc/00/67/94/215006794.db2.gz KGGFZZBLEQCXHG-INIZCTEOSA-N 2 1 337.471 3.568 1 0 EHAFMP Cc1ccc([C@H](C)[N@@H+](CCCC[NH3+])Cc2nc3ccccc3[nH]2)nc1 ZINC000066076149 215006797 /nfs/dbraw/zinc/00/67/97/215006797.db2.gz KGGFZZBLEQCXHG-INIZCTEOSA-N 2 1 337.471 3.568 1 0 EHAFMP Cc1cnc(C[N@@H+](CCCC[NH3+])[C@@H]2CCCc3cccnc32)c(C)c1 ZINC000066074550 215006858 /nfs/dbraw/zinc/00/68/58/215006858.db2.gz RWOKPEBGBZGDQJ-HXUWFJFHSA-N 2 1 338.499 3.712 1 0 EHAFMP Clc1ccc2c(NCCC[NH2+]Cc3ccncc3)cc[nH+]c2c1 ZINC000038332041 213207400 /nfs/dbraw/zinc/20/74/00/213207400.db2.gz QGYJBIVWSOGTRH-UHFFFAOYSA-N 2 1 326.831 3.875 1 0 EHAFMP Cc1nc(C)c(C[N@@H+]2CC[C@@H](C3CC[NH+](CC(C)C)CC3)C2)nc1C ZINC000011952293 211274157 /nfs/dbraw/zinc/27/41/57/211274157.db2.gz ZCXRRUWCGVBKCM-HXUWFJFHSA-N 2 1 344.547 3.592 1 0 EHAFMP CC[NH+](CC)CCCN(C)c1[nH+]cc(C)c2c1c1cnccc1n2C ZINC000005139269 210397838 /nfs/dbraw/zinc/39/78/38/210397838.db2.gz YAFKKADSOULORL-UHFFFAOYSA-N 2 1 339.487 3.598 1 0 EHAFMP Cc1cccnc1[C@H](C)[N@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076857 215006512 /nfs/dbraw/zinc/00/65/12/215006512.db2.gz NJQLJSGBWOUGLN-INIZCTEOSA-N 2 1 337.471 3.568 1 0 EHAFMP Cc1cccnc1[C@H](C)[N@@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076857 215006513 /nfs/dbraw/zinc/00/65/13/215006513.db2.gz NJQLJSGBWOUGLN-INIZCTEOSA-N 2 1 337.471 3.568 1 0 EHAFMP CC1(C)O[C@@]2([C@H]3CCC[C@@H](Cc4ccc(N)[nH+]c4)C3)CC[C@@H]1[C@H]([NH3+])C2 ZINC000085543281 290999568 /nfs/dbraw/zinc/99/95/68/290999568.db2.gz WTYWRDMLYRGBFY-BKXHUWGXSA-N 2 1 343.515 3.688 1 0 biogenic,in-vitro EHAFMP [NH3+]CCCC[N@H+](Cc1ncccc1Cl)[C@@H]1CCCc2cccnc21 ZINC000066077033 215006788 /nfs/dbraw/zinc/00/67/88/215006788.db2.gz FOWXMKVMFNLPCV-GOSISDBHSA-N 2 1 344.890 3.749 1 0 EHAFMP [NH3+]CCCC[N@@H+](Cc1ncccc1Cl)[C@@H]1CCCc2cccnc21 ZINC000066077033 215006790 /nfs/dbraw/zinc/00/67/90/215006790.db2.gz FOWXMKVMFNLPCV-GOSISDBHSA-N 2 1 344.890 3.749 1 0 EHAFMP Cc1ccnc([C@@H](C)[N@H+](CCCC[NH3+])Cc2nc3ccccc3[nH]2)c1 ZINC000066077551 215006756 /nfs/dbraw/zinc/00/67/56/215006756.db2.gz VRGGKSBJOQZJCX-MRXNPFEDSA-N 2 1 337.471 3.568 1 0 EHAFMP Cc1ccnc([C@@H](C)[N@@H+](CCCC[NH3+])Cc2nc3ccccc3[nH]2)c1 ZINC000066077551 215006758 /nfs/dbraw/zinc/00/67/58/215006758.db2.gz VRGGKSBJOQZJCX-MRXNPFEDSA-N 2 1 337.471 3.568 1 0 EHAFMP CC(C)[N@H+]1CCc2ccc(OCCC[NH+]3CCCCC3)cc2CC1 ZINC000036289079 213081930 /nfs/dbraw/zinc/08/19/30/213081930.db2.gz YCKLJVDBGOAMJJ-UHFFFAOYSA-N 2 1 330.516 3.750 1 0 EHAFMP