smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccsc1CN[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000548993235 567960360 /nfs/dbraw/zinc/96/03/60/567960360.db2.gz HMJKQWFRNSZIDZ-VZKPYBMVSA-N 1 3 374.981 5.414 20 0 FKADHO Cc1ccsc1CN[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000548993235 567960359 /nfs/dbraw/zinc/96/03/59/567960359.db2.gz HMJKQWFRNSZIDZ-VZKPYBMVSA-N 1 3 374.981 5.414 20 0 FKADHO Cc1ccsc1CN[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000548993236 567960367 /nfs/dbraw/zinc/96/03/67/567960367.db2.gz HMJKQWFRNSZIDZ-ZJVRTDGDSA-N 1 3 374.981 5.414 20 0 FKADHO Cc1ccsc1CN[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000548993236 567960366 /nfs/dbraw/zinc/96/03/66/567960366.db2.gz HMJKQWFRNSZIDZ-ZJVRTDGDSA-N 1 3 374.981 5.414 20 0 FKADHO FC(F)(F)c1cccc([C@H]([NH2+]C2CCN(C3CCCC3)CC2)C2CC2)c1 ZINC000549237775 567999069 /nfs/dbraw/zinc/99/90/69/567999069.db2.gz ZQPCVCHVZFXVGA-HXUWFJFHSA-N 1 3 366.471 5.153 20 0 FKADHO Cc1sccc1CNCc1ccccc1-c1ccc(C[NH+](C)C)cc1 ZINC000550099807 568044444 /nfs/dbraw/zinc/04/44/44/568044444.db2.gz OTDXGSZNDIPSMI-UHFFFAOYSA-N 1 3 350.531 5.075 20 0 FKADHO CCC(CC)c1cc(CNC2CCC([N@@H+](C)Cc3ccccc3)CC2)on1 ZINC000550911150 568119519 /nfs/dbraw/zinc/11/95/19/568119519.db2.gz YCODFDVIDOMTJQ-UHFFFAOYSA-N 1 3 369.553 5.111 20 0 FKADHO CCC(CC)c1cc(CNC2CCC([N@H+](C)Cc3ccccc3)CC2)on1 ZINC000550911150 568119518 /nfs/dbraw/zinc/11/95/18/568119518.db2.gz YCODFDVIDOMTJQ-UHFFFAOYSA-N 1 3 369.553 5.111 20 0 FKADHO CC(F)(F)c1ccc(C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 ZINC000551238670 568179946 /nfs/dbraw/zinc/17/99/46/568179946.db2.gz AMJSIZYFFFXZIM-DKUWSORSSA-N 1 3 370.487 5.084 20 0 FKADHO CC(F)(F)c1ccc(C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 ZINC000551238671 568179976 /nfs/dbraw/zinc/17/99/76/568179976.db2.gz AMJSIZYFFFXZIM-KOUNCHBCSA-N 1 3 370.487 5.084 20 0 FKADHO C[C@H]([NH2+]Cc1ccc(OC2CCN(C)CC2)cc1)c1cccc2ccccc21 ZINC000551369346 568219883 /nfs/dbraw/zinc/21/98/83/568219883.db2.gz YWEPIAADIKLDNK-IBGZPJMESA-N 1 3 374.528 5.164 20 0 FKADHO C[C@@H]([NH2+]Cc1ccc(OC2CCN(C)CC2)cc1)c1cccc2ccccc21 ZINC000551369347 568219851 /nfs/dbraw/zinc/21/98/51/568219851.db2.gz YWEPIAADIKLDNK-LJQANCHMSA-N 1 3 374.528 5.164 20 0 FKADHO CC(C)Oc1ccc([C@H](C)NCc2ccc(C[NH+](C)C)cc2)cc1Cl ZINC000551533495 568231602 /nfs/dbraw/zinc/23/16/02/568231602.db2.gz GZBUZTQJAUGIKK-INIZCTEOSA-N 1 3 360.929 5.040 20 0 FKADHO CC(C)Oc1ccc([C@@H](C)NCc2ccc(C[NH+](C)C)cc2)cc1Cl ZINC000551533497 568231622 /nfs/dbraw/zinc/23/16/22/568231622.db2.gz GZBUZTQJAUGIKK-MRXNPFEDSA-N 1 3 360.929 5.040 20 0 FKADHO CC(C)Oc1ccc([C@H](C)[NH2+]C2CCN(C(C)(C)C)CC2)cc1Cl ZINC000551533708 568231627 /nfs/dbraw/zinc/23/16/27/568231627.db2.gz NFUMNWKFADHMGK-HNNXBMFYSA-N 1 3 352.950 5.041 20 0 FKADHO CC(C)Oc1ccc([C@@H](C)[NH2+]C2CCN(C(C)(C)C)CC2)cc1Cl ZINC000551533709 568231592 /nfs/dbraw/zinc/23/15/92/568231592.db2.gz NFUMNWKFADHMGK-OAHLLOKOSA-N 1 3 352.950 5.041 20 0 FKADHO CC(C)Oc1ccc([C@H](C)NCc2cccc(C[NH+](C)C)c2)cc1Cl ZINC000551794358 568245803 /nfs/dbraw/zinc/24/58/03/568245803.db2.gz SBTHMRBSGUVUOB-INIZCTEOSA-N 1 3 360.929 5.040 20 0 FKADHO CC(C)Oc1ccc([C@@H](C)NCc2cccc(C[NH+](C)C)c2)cc1Cl ZINC000551794359 568245816 /nfs/dbraw/zinc/24/58/16/568245816.db2.gz SBTHMRBSGUVUOB-MRXNPFEDSA-N 1 3 360.929 5.040 20 0 FKADHO CC(C)CC[C@H](NCc1ccc(OC2CC[NH+](C)CC2)cc1)c1ccoc1 ZINC000552063752 568255216 /nfs/dbraw/zinc/25/52/16/568255216.db2.gz LIAMQPHCVHPIBR-QHCPKHFHSA-N 1 3 370.537 5.020 20 0 FKADHO CSc1ccc([C@H](C)NCc2cccc(C[N@@H+](C)C(C)C)c2)cc1F ZINC000552555179 568271761 /nfs/dbraw/zinc/27/17/61/568271761.db2.gz KUMHETTTZYZQNS-INIZCTEOSA-N 1 3 360.542 5.239 20 0 FKADHO CSc1ccc([C@H](C)NCc2cccc(C[N@H+](C)C(C)C)c2)cc1F ZINC000552555179 568271760 /nfs/dbraw/zinc/27/17/60/568271760.db2.gz KUMHETTTZYZQNS-INIZCTEOSA-N 1 3 360.542 5.239 20 0 FKADHO CSc1ccc([C@@H](C)NCc2cccc(C[N@@H+](C)C(C)C)c2)cc1F ZINC000552555180 568271776 /nfs/dbraw/zinc/27/17/76/568271776.db2.gz KUMHETTTZYZQNS-MRXNPFEDSA-N 1 3 360.542 5.239 20 0 FKADHO CSc1ccc([C@@H](C)NCc2cccc(C[N@H+](C)C(C)C)c2)cc1F ZINC000552555180 568271774 /nfs/dbraw/zinc/27/17/74/568271774.db2.gz KUMHETTTZYZQNS-MRXNPFEDSA-N 1 3 360.542 5.239 20 0 FKADHO CSC1(C[NH2+][C@@H](C)c2cc3c(ccc4ccccc34)o2)CCN(C)CC1 ZINC000554997735 568410010 /nfs/dbraw/zinc/41/00/10/568410010.db2.gz BNCNLJDSVXIUQG-INIZCTEOSA-N 1 3 368.546 5.064 20 0 FKADHO CSC1(CN[C@@H](C)c2cc3c(ccc4ccccc34)o2)CC[NH+](C)CC1 ZINC000554997735 568410009 /nfs/dbraw/zinc/41/00/09/568410009.db2.gz BNCNLJDSVXIUQG-INIZCTEOSA-N 1 3 368.546 5.064 20 0 FKADHO CSC1(C[NH2+][C@H](C)c2cc3c(ccc4ccccc34)o2)CCN(C)CC1 ZINC000554997736 568409998 /nfs/dbraw/zinc/40/99/98/568409998.db2.gz BNCNLJDSVXIUQG-MRXNPFEDSA-N 1 3 368.546 5.064 20 0 FKADHO CSC1(CN[C@H](C)c2cc3c(ccc4ccccc34)o2)CC[NH+](C)CC1 ZINC000554997736 568409997 /nfs/dbraw/zinc/40/99/97/568409997.db2.gz BNCNLJDSVXIUQG-MRXNPFEDSA-N 1 3 368.546 5.064 20 0 FKADHO C[C@@H](N[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1cccs1 ZINC000555232585 568412165 /nfs/dbraw/zinc/41/21/65/568412165.db2.gz IMIBPQAZLCOLOE-FQCOAQKJSA-N 1 3 374.981 5.666 20 0 FKADHO C[C@@H](N[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1cccs1 ZINC000555232585 568412163 /nfs/dbraw/zinc/41/21/63/568412163.db2.gz IMIBPQAZLCOLOE-FQCOAQKJSA-N 1 3 374.981 5.666 20 0 FKADHO C[C@@H](N[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1cccs1 ZINC000555232586 568412218 /nfs/dbraw/zinc/41/22/18/568412218.db2.gz IMIBPQAZLCOLOE-MXPIYFSTSA-N 1 3 374.981 5.666 20 0 FKADHO C[C@@H](N[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1cccs1 ZINC000555232586 568412217 /nfs/dbraw/zinc/41/22/17/568412217.db2.gz IMIBPQAZLCOLOE-MXPIYFSTSA-N 1 3 374.981 5.666 20 0 FKADHO C[C@H](N[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1cccs1 ZINC000555232587 568412197 /nfs/dbraw/zinc/41/21/97/568412197.db2.gz IMIBPQAZLCOLOE-QIOKEVSGSA-N 1 3 374.981 5.666 20 0 FKADHO C[C@H](N[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1cccs1 ZINC000555232587 568412196 /nfs/dbraw/zinc/41/21/96/568412196.db2.gz IMIBPQAZLCOLOE-QIOKEVSGSA-N 1 3 374.981 5.666 20 0 FKADHO C[C@H](N[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1cccs1 ZINC000555232588 568412155 /nfs/dbraw/zinc/41/21/55/568412155.db2.gz IMIBPQAZLCOLOE-VLCCKYJDSA-N 1 3 374.981 5.666 20 0 FKADHO C[C@H](N[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1cccs1 ZINC000555232588 568412153 /nfs/dbraw/zinc/41/21/53/568412153.db2.gz IMIBPQAZLCOLOE-VLCCKYJDSA-N 1 3 374.981 5.666 20 0 FKADHO Cc1sccc1CN[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000555586630 568421076 /nfs/dbraw/zinc/42/10/76/568421076.db2.gz ZETHKKZQEQJOOR-KRIYCRJKSA-N 1 3 374.981 5.414 20 0 FKADHO Cc1sccc1CN[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000555586630 568421075 /nfs/dbraw/zinc/42/10/75/568421075.db2.gz ZETHKKZQEQJOOR-KRIYCRJKSA-N 1 3 374.981 5.414 20 0 FKADHO Cc1sccc1CN[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000555586631 568421072 /nfs/dbraw/zinc/42/10/72/568421072.db2.gz ZETHKKZQEQJOOR-VCYXJBJXSA-N 1 3 374.981 5.414 20 0 FKADHO Cc1sccc1CN[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000555586631 568421071 /nfs/dbraw/zinc/42/10/71/568421071.db2.gz ZETHKKZQEQJOOR-VCYXJBJXSA-N 1 3 374.981 5.414 20 0 FKADHO CN1[C@@H]2CC[C@H]1CC([N@@H+](C)Cc1cccc(SCc3ccccc3)c1)C2 ZINC000558109606 568471835 /nfs/dbraw/zinc/47/18/35/568471835.db2.gz BFCSZXKZUHAOLA-CBQGHPETSA-N 1 3 366.574 5.036 20 0 FKADHO CN1[C@@H]2CC[C@H]1CC([N@H+](C)Cc1cccc(SCc3ccccc3)c1)C2 ZINC000558109606 568471834 /nfs/dbraw/zinc/47/18/34/568471834.db2.gz BFCSZXKZUHAOLA-CBQGHPETSA-N 1 3 366.574 5.036 20 0 FKADHO Cc1ccc(CN[C@@H](c2ccc(Cl)cc2)C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)s1 ZINC000558789677 568477391 /nfs/dbraw/zinc/47/73/91/568477391.db2.gz KRXLLAVPWPGIDU-VZKPYBMVSA-N 1 3 374.981 5.414 20 0 FKADHO Cc1ccc(CN[C@@H](c2ccc(Cl)cc2)C2C[C@H]3CC[C@@H](C2)[N@H+]3C)s1 ZINC000558789677 568477390 /nfs/dbraw/zinc/47/73/90/568477390.db2.gz KRXLLAVPWPGIDU-VZKPYBMVSA-N 1 3 374.981 5.414 20 0 FKADHO Cc1ccc(CN[C@H](c2ccc(Cl)cc2)C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)s1 ZINC000558789678 568477362 /nfs/dbraw/zinc/47/73/62/568477362.db2.gz KRXLLAVPWPGIDU-ZJVRTDGDSA-N 1 3 374.981 5.414 20 0 FKADHO Cc1ccc(CN[C@H](c2ccc(Cl)cc2)C2C[C@H]3CC[C@@H](C2)[N@H+]3C)s1 ZINC000558789678 568477361 /nfs/dbraw/zinc/47/73/61/568477361.db2.gz KRXLLAVPWPGIDU-ZJVRTDGDSA-N 1 3 374.981 5.414 20 0 FKADHO C[C@@H](N[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1 ZINC000558871855 568476814 /nfs/dbraw/zinc/47/68/14/568476814.db2.gz XPAXZHZANAASTK-BFTUFISMSA-N 1 3 368.952 5.605 20 0 FKADHO C[C@@H](N[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1ccccc1 ZINC000558871855 568476813 /nfs/dbraw/zinc/47/68/13/568476813.db2.gz XPAXZHZANAASTK-BFTUFISMSA-N 1 3 368.952 5.605 20 0 FKADHO C[C@H](N[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1 ZINC000558871859 568476771 /nfs/dbraw/zinc/47/67/71/568476771.db2.gz XPAXZHZANAASTK-PNJPCPQFSA-N 1 3 368.952 5.605 20 0 FKADHO C[C@H](N[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1ccccc1 ZINC000558871859 568476770 /nfs/dbraw/zinc/47/67/70/568476770.db2.gz XPAXZHZANAASTK-PNJPCPQFSA-N 1 3 368.952 5.605 20 0 FKADHO C[C@H](N[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1 ZINC000558871861 568476765 /nfs/dbraw/zinc/47/67/65/568476765.db2.gz XPAXZHZANAASTK-SQCUUSGMSA-N 1 3 368.952 5.605 20 0 FKADHO C[C@H](N[C@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1ccccc1 ZINC000558871861 568476764 /nfs/dbraw/zinc/47/67/64/568476764.db2.gz XPAXZHZANAASTK-SQCUUSGMSA-N 1 3 368.952 5.605 20 0 FKADHO C[C@@H](N[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1 ZINC000558871862 568476758 /nfs/dbraw/zinc/47/67/58/568476758.db2.gz XPAXZHZANAASTK-ZCYFJUBSSA-N 1 3 368.952 5.605 20 0 FKADHO C[C@@H](N[C@@H](c1ccc(Cl)cc1)C1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1ccccc1 ZINC000558871862 568476757 /nfs/dbraw/zinc/47/67/57/568476757.db2.gz XPAXZHZANAASTK-ZCYFJUBSSA-N 1 3 368.952 5.605 20 0 FKADHO CCCC[C@H]([NH2+]Cc1ccc(OC2CCN(C)CC2)cc1)c1ccccc1 ZINC000560263672 568523218 /nfs/dbraw/zinc/52/32/18/568523218.db2.gz YLSQXRDYZQQKLJ-DEOSSOPVSA-N 1 3 366.549 5.181 20 0 FKADHO CCCC[C@@H]([NH2+]Cc1ccc(OC2CCN(C)CC2)cc1)c1ccccc1 ZINC000560263673 568523240 /nfs/dbraw/zinc/52/32/40/568523240.db2.gz YLSQXRDYZQQKLJ-XMMPIXPASA-N 1 3 366.549 5.181 20 0 FKADHO C[NH+](C)Cc1ccc(CNCc2ccc(-c3ccccc3Cl)s2)cc1 ZINC000636864195 568154440 /nfs/dbraw/zinc/15/44/40/568154440.db2.gz VDFHBTYEGZFPSW-UHFFFAOYSA-N 1 3 370.949 5.420 20 0 FKADHO