smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH+]1CCC([N@@H+](C)Cc2ccccc2C(C)(C)C#N)CC1 ZINC000096480653 563484806 /nfs/dbraw/zinc/48/48/06/563484806.db2.gz RGLYPTKNUDBRRC-UHFFFAOYSA-N 2 1 313.489 3.792 50 30 DHEAMP Cc1cc2c(cc1C)NC1(CC[NH2+]CC1)C(=[NH+]C1CCCC1)N2 ZINC000032918781 525591372 /nfs/dbraw/zinc/59/13/72/525591372.db2.gz SEHIFYGGOSCYFR-UHFFFAOYSA-N 2 1 312.461 3.604 50 30 DHEAMP CCN(/C=[NH+]/c1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C)CC ZINC000013154646 563379629 /nfs/dbraw/zinc/37/96/29/563379629.db2.gz JLLIHDKQVAQYLA-YBFXNURJSA-N 2 1 318.490 3.781 50 30 DHEAMP C(#Cc1ccccc1)C[N@H+](C[C@@H]1CCC[NH+]2CCCC[C@H]12)C1CC1 ZINC000063869697 563866774 /nfs/dbraw/zinc/86/67/74/563866774.db2.gz ZIJVFHDHQOFJFA-RBBKRZOGSA-N 2 1 322.496 3.767 50 30 DHEAMP C(#Cc1ccccc1)C[N@@H+](C[C@@H]1CCC[NH+]2CCCC[C@H]12)C1CC1 ZINC000063869697 563866777 /nfs/dbraw/zinc/86/67/77/563866777.db2.gz ZIJVFHDHQOFJFA-RBBKRZOGSA-N 2 1 322.496 3.767 50 30 DHEAMP C(#Cc1ccccc1)C[NH+](C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C1CC1 ZINC000063869697 563866778 /nfs/dbraw/zinc/86/67/78/563866778.db2.gz ZIJVFHDHQOFJFA-RBBKRZOGSA-N 2 1 322.496 3.767 50 30 DHEAMP C(#Cc1ccccc1)C[NH+](C[C@@H]1CCC[N@H+]2CCCC[C@H]12)C1CC1 ZINC000063869697 563866779 /nfs/dbraw/zinc/86/67/79/563866779.db2.gz ZIJVFHDHQOFJFA-RBBKRZOGSA-N 2 1 322.496 3.767 50 30 DHEAMP CCCn1c(C)c[nH+]c1C[C@H]1CC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000575545615 1029843507 /nfs/dbraw/zinc/84/35/07/1029843507.db2.gz IPKJYPIRNUXHNH-LJQANCHMSA-N 2 1 322.456 3.538 50 30 DHEAMP CCCn1c(C)c[nH+]c1C[C@H]1CC[N@@H+](Cc2ccc(C#N)cc2)C1 ZINC000575545615 1029843512 /nfs/dbraw/zinc/84/35/12/1029843512.db2.gz IPKJYPIRNUXHNH-LJQANCHMSA-N 2 1 322.456 3.538 50 30 DHEAMP C=CC[N@H+](Cc1cccc(OC)c1)CC1CC[NH+](C(C)C)CC1 ZINC000063868163 563822112 /nfs/dbraw/zinc/82/21/12/563822112.db2.gz KHVXMIIWGQTVJT-UHFFFAOYSA-N 2 1 316.489 3.804 50 30 DHEAMP Cc1c[nH+]c(C2CC2)n1[C@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000575547017 1020976027 /nfs/dbraw/zinc/97/60/27/1020976027.db2.gz WCOUPCQLCRGQJS-IBGZPJMESA-N 2 1 320.440 3.778 50 30 DHEAMP Cc1c[nH+]c(C2CC2)n1[C@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)C1 ZINC000575547017 1020976035 /nfs/dbraw/zinc/97/60/35/1020976035.db2.gz WCOUPCQLCRGQJS-IBGZPJMESA-N 2 1 320.440 3.778 50 30 DHEAMP C[C@H]1C[C@@H]([NH+](C)CC2(CC#N)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000585116808 1029773463 /nfs/dbraw/zinc/77/34/63/1029773463.db2.gz JGLOEBGKUFQRKB-HKUYNNGSSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@H]1C[C@@H]([NH+](C)CC2(CC#N)CC2)CC[N@H+]1Cc1ccccc1 ZINC000585116808 1029773470 /nfs/dbraw/zinc/77/34/70/1029773470.db2.gz JGLOEBGKUFQRKB-HKUYNNGSSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@H]1C[C@@H]([N@H+](C)CC2(CC#N)CC2)CC[NH+]1Cc1ccccc1 ZINC000585116808 1029773477 /nfs/dbraw/zinc/77/34/77/1029773477.db2.gz JGLOEBGKUFQRKB-HKUYNNGSSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@H]1C[C@@H]([N@@H+](C)CC2(CC#N)CC2)CC[NH+]1Cc1ccccc1 ZINC000585116808 1029773480 /nfs/dbraw/zinc/77/34/80/1029773480.db2.gz JGLOEBGKUFQRKB-HKUYNNGSSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@H]1C[C@H]([NH+](C)CC2(CC#N)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000585116811 1029773643 /nfs/dbraw/zinc/77/36/43/1029773643.db2.gz JGLOEBGKUFQRKB-PKOBYXMFSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@H]1C[C@H]([NH+](C)CC2(CC#N)CC2)CC[N@H+]1Cc1ccccc1 ZINC000585116811 1029773651 /nfs/dbraw/zinc/77/36/51/1029773651.db2.gz JGLOEBGKUFQRKB-PKOBYXMFSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@H]1C[C@H]([N@H+](C)CC2(CC#N)CC2)CC[NH+]1Cc1ccccc1 ZINC000585116811 1029773659 /nfs/dbraw/zinc/77/36/59/1029773659.db2.gz JGLOEBGKUFQRKB-PKOBYXMFSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@H]1C[C@H]([N@@H+](C)CC2(CC#N)CC2)CC[NH+]1Cc1ccccc1 ZINC000585116811 1029773666 /nfs/dbraw/zinc/77/36/66/1029773666.db2.gz JGLOEBGKUFQRKB-PKOBYXMFSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@@H]1C[C@@H]([NH+](C)CC2(CC#N)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000585116810 1029774227 /nfs/dbraw/zinc/77/42/27/1029774227.db2.gz JGLOEBGKUFQRKB-MJGOQNOKSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@@H]1C[C@@H]([NH+](C)CC2(CC#N)CC2)CC[N@H+]1Cc1ccccc1 ZINC000585116810 1029774232 /nfs/dbraw/zinc/77/42/32/1029774232.db2.gz JGLOEBGKUFQRKB-MJGOQNOKSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@@H]1C[C@@H]([N@H+](C)CC2(CC#N)CC2)CC[NH+]1Cc1ccccc1 ZINC000585116810 1029774241 /nfs/dbraw/zinc/77/42/41/1029774241.db2.gz JGLOEBGKUFQRKB-MJGOQNOKSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@@H]1C[C@@H]([N@@H+](C)CC2(CC#N)CC2)CC[NH+]1Cc1ccccc1 ZINC000585116810 1029774248 /nfs/dbraw/zinc/77/42/48/1029774248.db2.gz JGLOEBGKUFQRKB-MJGOQNOKSA-N 2 1 311.473 3.665 50 30 DHEAMP CCCn1c(C)c[nH+]c1C[C@@H]1CC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000575545611 1020974095 /nfs/dbraw/zinc/97/40/95/1020974095.db2.gz IPKJYPIRNUXHNH-IBGZPJMESA-N 2 1 322.456 3.538 50 30 DHEAMP CCCn1c(C)c[nH+]c1C[C@@H]1CC[N@@H+](Cc2ccc(C#N)cc2)C1 ZINC000575545611 1020974099 /nfs/dbraw/zinc/97/40/99/1020974099.db2.gz IPKJYPIRNUXHNH-IBGZPJMESA-N 2 1 322.456 3.538 50 30 DHEAMP C[C@@H]1C[C@H]([NH+](C)CC2(CC#N)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000585116809 1029774327 /nfs/dbraw/zinc/77/43/27/1029774327.db2.gz JGLOEBGKUFQRKB-IEBWSBKVSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@@H]1C[C@H]([NH+](C)CC2(CC#N)CC2)CC[N@H+]1Cc1ccccc1 ZINC000585116809 1029774332 /nfs/dbraw/zinc/77/43/32/1029774332.db2.gz JGLOEBGKUFQRKB-IEBWSBKVSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@@H]1C[C@H]([N@H+](C)CC2(CC#N)CC2)CC[NH+]1Cc1ccccc1 ZINC000585116809 1029774337 /nfs/dbraw/zinc/77/43/37/1029774337.db2.gz JGLOEBGKUFQRKB-IEBWSBKVSA-N 2 1 311.473 3.665 50 30 DHEAMP C[C@@H]1C[C@H]([N@@H+](C)CC2(CC#N)CC2)CC[NH+]1Cc1ccccc1 ZINC000585116809 1029774343 /nfs/dbraw/zinc/77/43/43/1029774343.db2.gz JGLOEBGKUFQRKB-IEBWSBKVSA-N 2 1 311.473 3.665 50 30 DHEAMP CCN(C=[NH+]c1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C)CC ZINC000002955347 563622088 /nfs/dbraw/zinc/62/20/88/563622088.db2.gz JLLIHDKQVAQYLA-UHFFFAOYSA-N 2 1 318.490 3.781 50 30 DHEAMP Cc1c[nH+]c(C2CC2)n1[C@@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1 ZINC000575547018 1020975848 /nfs/dbraw/zinc/97/58/48/1020975848.db2.gz WCOUPCQLCRGQJS-LJQANCHMSA-N 2 1 320.440 3.778 50 30 DHEAMP Cc1c[nH+]c(C2CC2)n1[C@@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)C1 ZINC000575547018 1020975855 /nfs/dbraw/zinc/97/58/55/1020975855.db2.gz WCOUPCQLCRGQJS-LJQANCHMSA-N 2 1 320.440 3.778 50 30 DHEAMP