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@@H](C)Nc1ccc([N@H+]([C@H](C)CC)[C@@H](C)CC)cc1 ZINC000005114965 170067249 /nfs/dbraw/zinc/06/72/49/170067249.db2.gz QPTPXMZPICHZRY-OAGGEKHMSA-N 1 1 276.468 5.300 10 0 CKAEMO CC[C@@H](C)[N@@H+](c1ccc(N[C@@H](C)CC)cc1)[C@@H](C)CC ZINC000005115067 170067183 /nfs/dbraw/zinc/06/71/83/170067183.db2.gz QPTPXMZPICHZRY-HRCADAONSA-N 1 1 276.468 5.300 10 0 CKAEMO CCCCCCn1c2ccccc2[nH+]c1Nc1ccccc1 ZINC000006856533 170249561 /nfs/dbraw/zinc/24/95/61/170249561.db2.gz IZMMYVIXPBZQDF-UHFFFAOYSA-N 1 1 293.414 5.360 10 0 CKAEMO CCCCCn1c2ccccc2[nH+]c1Nc1ccc(C)cc1 ZINC000006856570 170249755 /nfs/dbraw/zinc/24/97/55/170249755.db2.gz LTLQJQVICVIGAD-UHFFFAOYSA-N 1 1 293.414 5.279 10 0 CKAEMO CCCCCn1c2ccccc2[nH+]c1Nc1ccc(F)cc1 ZINC000006856574 170249438 /nfs/dbraw/zinc/24/94/38/170249438.db2.gz PSVGDWZJCRSZDH-UHFFFAOYSA-N 1 1 297.377 5.109 10 0 CKAEMO CCCCCn1c2ccccc2[nH+]c1Nc1cccc(C)c1 ZINC000006856582 170249613 /nfs/dbraw/zinc/24/96/13/170249613.db2.gz WGTKQMVTXUKBBF-UHFFFAOYSA-N 1 1 293.414 5.279 10 0 CKAEMO CCCCCn1c2ccccc2[nH+]c1Nc1ccccc1C ZINC000006856594 170249435 /nfs/dbraw/zinc/24/94/35/170249435.db2.gz QYIZZQRHWCTPHN-UHFFFAOYSA-N 1 1 293.414 5.279 10 0 CKAEMO CCCCn1c2ccccc2[nH+]c1Nc1ccc(Cl)cc1 ZINC000006856778 170249961 /nfs/dbraw/zinc/24/99/61/170249961.db2.gz BLAHCYMOQDRGHW-UHFFFAOYSA-N 1 1 299.805 5.233 10 0 CKAEMO CCCCn1c2ccccc2[nH+]c1Nc1cccc(Cl)c1 ZINC000006856789 170250369 /nfs/dbraw/zinc/25/03/69/170250369.db2.gz ARIVTFABPAGPHV-UHFFFAOYSA-N 1 1 299.805 5.233 10 0 CKAEMO CCCCn1c2ccccc2[nH+]c1Nc1ccccc1CC ZINC000006856800 170250262 /nfs/dbraw/zinc/25/02/62/170250262.db2.gz UVGSKYPTPFFADB-UHFFFAOYSA-N 1 1 293.414 5.142 10 0 CKAEMO CCc1c(C[N@@H+](Cc2ccccc2)C(C)C)csc1C ZINC000006895153 170254214 /nfs/dbraw/zinc/25/42/14/170254214.db2.gz XVWMZRRFADCQLL-UHFFFAOYSA-N 1 1 287.472 5.030 10 0 CKAEMO CC(C)c1ccc2oc([C@@H]([NH3+])c3ccc(Cl)cc3)cc2c1 ZINC000020389548 171178479 /nfs/dbraw/zinc/17/84/79/171178479.db2.gz OFLFPGHYYWSWCG-SFHVURJKSA-N 1 1 299.801 5.258 10 0 CKAEMO CC(C)c1ccc2oc([C@H]([NH3+])c3ccc(Cl)cc3)cc2c1 ZINC000020389553 171178133 /nfs/dbraw/zinc/17/81/33/171178133.db2.gz OFLFPGHYYWSWCG-GOSISDBHSA-N 1 1 299.801 5.258 10 0 CKAEMO C[C@@H]([NH2+][C@@H](C)c1ccccc1Cl)c1ccccc1Cl ZINC000021056264 171295905 /nfs/dbraw/zinc/29/59/05/171295905.db2.gz IBMZPVOQBNRLOC-TXEJJXNPSA-N 1 1 294.225 5.405 10 0 CKAEMO C[C@H]([NH2+][C@@H](C)c1ccccc1Cl)c1ccccc1Cl ZINC000021056269 171295981 /nfs/dbraw/zinc/29/59/81/171295981.db2.gz IBMZPVOQBNRLOC-RYUDHWBXSA-N 1 1 294.225 5.405 10 0 CKAEMO C[C@@H]([NH2+][C@H](C)c1ccccc1Cl)c1ccccc1Cl ZINC000021056274 171295784 /nfs/dbraw/zinc/29/57/84/171295784.db2.gz IBMZPVOQBNRLOC-VXGBXAGGSA-N 1 1 294.225 5.405 10 0 CKAEMO C[C@@H](Nc1cc[nH+]c2cc(Cl)ccc12)c1ccccc1 ZINC000021518535 171314544 /nfs/dbraw/zinc/31/45/44/171314544.db2.gz UBBLKFCVKXJBRH-GFCCVEGCSA-N 1 1 282.774 5.061 10 0 CKAEMO Cc1ccccc1[C@@H](C)[NH2+]Cc1c(Cl)cccc1Cl ZINC000021799145 171325418 /nfs/dbraw/zinc/32/54/18/171325418.db2.gz GMLYPTDXQGMILD-GFCCVEGCSA-N 1 1 294.225 5.153 10 0 CKAEMO Cc1ccccc1[C@H](C)[NH2+]Cc1c(Cl)cccc1Cl ZINC000021799149 171325545 /nfs/dbraw/zinc/32/55/45/171325545.db2.gz GMLYPTDXQGMILD-LBPRGKRZSA-N 1 1 294.225 5.153 10 0 CKAEMO CCCC[N@@H+](CC)CCC[C@@H]1CCCc2ccccc21 ZINC000027982820 171541883 /nfs/dbraw/zinc/54/18/83/171541883.db2.gz WLBZHVYQXDLEBH-SFHVURJKSA-N 1 1 273.464 5.009 10 0 CKAEMO CC[C@H]([NH2+][C@@H](C)c1ccco1)c1ccc(Cl)cc1Cl ZINC000035738450 172391621 /nfs/dbraw/zinc/39/16/21/172391621.db2.gz SRMHQIQYROLQLI-HZMBPMFUSA-N 1 1 298.213 5.388 10 0 CKAEMO CC[C@@H]([NH2+][C@@H](C)c1ccco1)c1ccc(Cl)cc1Cl ZINC000035738451 172391517 /nfs/dbraw/zinc/39/15/17/172391517.db2.gz SRMHQIQYROLQLI-IINYFYTJSA-N 1 1 298.213 5.388 10 0 CKAEMO CC[C@H]([NH2+][C@H](C)c1ccco1)c1ccc(Cl)cc1Cl ZINC000035738452 172391525 /nfs/dbraw/zinc/39/15/25/172391525.db2.gz SRMHQIQYROLQLI-YGRLFVJLSA-N 1 1 298.213 5.388 10 0 CKAEMO CC[C@@H]([NH2+][C@H](C)c1ccco1)c1ccc(Cl)cc1Cl ZINC000035738453 172391556 /nfs/dbraw/zinc/39/15/56/172391556.db2.gz SRMHQIQYROLQLI-QMTHXVAHSA-N 1 1 298.213 5.388 10 0 CKAEMO CCc1c2ccccc2oc1[C@@H](C)[NH2+][C@@H](C)c1ccco1 ZINC000035738818 172392832 /nfs/dbraw/zinc/39/28/32/172392832.db2.gz UQBMPYGHBKDQQN-QWHCGFSZSA-N 1 1 283.371 5.000 10 0 CKAEMO CCc1c2ccccc2oc1[C@H](C)[NH2+][C@@H](C)c1ccco1 ZINC000035738819 172392581 /nfs/dbraw/zinc/39/25/81/172392581.db2.gz UQBMPYGHBKDQQN-STQMWFEESA-N 1 1 283.371 5.000 10 0 CKAEMO CCc1c2ccccc2oc1[C@@H](C)[NH2+][C@H](C)c1ccco1 ZINC000035738820 172392317 /nfs/dbraw/zinc/39/23/17/172392317.db2.gz UQBMPYGHBKDQQN-CHWSQXEVSA-N 1 1 283.371 5.000 10 0 CKAEMO CCc1c2ccccc2oc1[C@H](C)[NH2+][C@H](C)c1ccco1 ZINC000035738821 172392776 /nfs/dbraw/zinc/39/27/76/172392776.db2.gz UQBMPYGHBKDQQN-OLZOCXBDSA-N 1 1 283.371 5.000 10 0 CKAEMO Clc1ccc2c(NC3CCCCCC3)cc[nH+]c2c1 ZINC000037387326 173171108 /nfs/dbraw/zinc/17/11/08/173171108.db2.gz SUIJHWOGPSCCJF-UHFFFAOYSA-N 1 1 274.795 5.023 10 0 CKAEMO CC1(C)CCC[N@@H+](CCC[C@@H]2CCCc3sccc32)C1 ZINC000039155754 174165213 /nfs/dbraw/zinc/16/52/13/174165213.db2.gz KQSXQUZXGHYYNK-HNNXBMFYSA-N 1 1 291.504 5.070 10 0 CKAEMO CC1(C)CCC[N@@H+](CCC[C@H]2CCCc3sccc32)C1 ZINC000039155755 174164776 /nfs/dbraw/zinc/16/47/76/174164776.db2.gz KQSXQUZXGHYYNK-OAHLLOKOSA-N 1 1 291.504 5.070 10 0 CKAEMO CC(C)CCC[C@@H](C)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000040567815 174338127 /nfs/dbraw/zinc/33/81/27/174338127.db2.gz HTZWNSMBHVEWOU-CYBMUJFWSA-N 1 1 290.838 5.515 10 0 CKAEMO CC(C)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000040567817 174338113 /nfs/dbraw/zinc/33/81/13/174338113.db2.gz HTZWNSMBHVEWOU-ZDUSSCGKSA-N 1 1 290.838 5.515 10 0 CKAEMO Cc1cc([C@@H](C)[NH2+][C@@H](C)c2ccc(F)cc2Cl)c(C)o1 ZINC000044729907 330331474 /nfs/dbraw/zinc/33/14/74/330331474.db2.gz RKXQXZXZTZLYAH-WDEREUQCSA-N 1 1 295.785 5.101 10 0 CKAEMO Cc1cc([C@H](C)[NH2+][C@@H](C)c2ccc(F)cc2Cl)c(C)o1 ZINC000044729908 330331470 /nfs/dbraw/zinc/33/14/70/330331470.db2.gz RKXQXZXZTZLYAH-QWRGUYRKSA-N 1 1 295.785 5.101 10 0 CKAEMO Cc1cc([C@@H](C)[NH2+][C@H](C)c2ccc(F)cc2Cl)c(C)o1 ZINC000044729909 330331399 /nfs/dbraw/zinc/33/13/99/330331399.db2.gz RKXQXZXZTZLYAH-GHMZBOCLSA-N 1 1 295.785 5.101 10 0 CKAEMO Cc1cc([C@H](C)[NH2+][C@H](C)c2ccc(F)cc2Cl)c(C)o1 ZINC000044729910 330331364 /nfs/dbraw/zinc/33/13/64/330331364.db2.gz RKXQXZXZTZLYAH-MNOVXSKESA-N 1 1 295.785 5.101 10 0 CKAEMO C[C@H](Nc1cc[nH+]c2cc(Cl)ccc12)c1ccsc1 ZINC000061364788 525673890 /nfs/dbraw/zinc/67/38/90/525673890.db2.gz OEMSGQLTRRYEEJ-JTQLQIEISA-N 1 1 288.803 5.123 10 0 CKAEMO C[C@@H](Nc1cc[nH+]c2cc(Cl)ccc12)c1ccsc1 ZINC000061364789 525722762 /nfs/dbraw/zinc/72/27/62/525722762.db2.gz OEMSGQLTRRYEEJ-SNVBAGLBSA-N 1 1 288.803 5.123 10 0 CKAEMO C[C@H](c1cccc2ccccc21)[N@@H+](C)Cc1ccccc1 ZINC000096929788 185132265 /nfs/dbraw/zinc/13/22/65/185132265.db2.gz LFWXWAVDSWFXHT-MRXNPFEDSA-N 1 1 275.395 5.033 10 0 CKAEMO Cc1ccc([C@@H](C)[NH2+]C2c3ccccc3-c3ccccc32)o1 ZINC000120692415 330391562 /nfs/dbraw/zinc/39/15/62/330391562.db2.gz ICLDMBKTDMWMSQ-CQSZACIVSA-N 1 1 289.378 5.009 10 0 CKAEMO Cc1ccc([C@H](C)[NH2+]C2c3ccccc3-c3ccccc32)o1 ZINC000120692579 330391671 /nfs/dbraw/zinc/39/16/71/330391671.db2.gz ICLDMBKTDMWMSQ-AWEZNQCLSA-N 1 1 289.378 5.009 10 0 CKAEMO