smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCO)C[C@@H](O)COc1ccc(OC[C@H](O)C[N@@H+](C)CCO)cc1 ZINC000004765000 207045878 /nfs/dbraw/zinc/04/58/78/207045878.db2.gz USZPCPWIZKNKSP-HZPDHXFCSA-N 1 3 372.462 -0.986 50 0 FBAAHO CN(CCO)C[C@@H](O)COc1ccc(OC[C@H](O)C[N@H+](C)CCO)cc1 ZINC000004765000 207045872 /nfs/dbraw/zinc/04/58/72/207045872.db2.gz USZPCPWIZKNKSP-HZPDHXFCSA-N 1 3 372.462 -0.986 50 0 FBAAHO CN(CCO)C[C@H](O)COc1ccc(OC[C@@H](O)C[N@@H+](C)CCO)cc1 ZINC000013511661 220070577 /nfs/dbraw/zinc/07/05/77/220070577.db2.gz USZPCPWIZKNKSP-HOTGVXAUSA-N 1 3 372.462 -0.986 50 0 FBAAHO CN(CCO)C[C@H](O)COc1ccc(OC[C@@H](O)C[N@H+](C)CCO)cc1 ZINC000013511661 220070575 /nfs/dbraw/zinc/07/05/75/220070575.db2.gz USZPCPWIZKNKSP-HOTGVXAUSA-N 1 3 372.462 -0.986 50 0 FBAAHO CN(C)CCNC(=O)c1cc2n(n1)CCN(C(=O)[C@@H]1CCC[NH2+]CC1)C2 ZINC000067490258 221257543 /nfs/dbraw/zinc/25/75/43/221257543.db2.gz FVDVPVIUIFWQTG-CQSZACIVSA-N 1 3 362.478 -0.094 50 0 FBAAHO CN(C)CCNC(=O)c1cc2n(n1)CCN(C(=O)[C@H]1CCC[NH2+]CC1)C2 ZINC000067490260 205372499 /nfs/dbraw/zinc/37/24/99/205372499.db2.gz FVDVPVIUIFWQTG-AWEZNQCLSA-N 1 3 362.478 -0.094 50 0 FBAAHO O=C(NCCn1nc(-c2ccccc2)ccc1=O)C12CNCC1C[NH2+]C2 ZINC000067771694 205390121 /nfs/dbraw/zinc/39/01/21/205390121.db2.gz QQKGATLTYLROTA-UHFFFAOYSA-N 1 3 353.426 -0.165 50 0 FBAAHO CCn1c([C@@H]2CCCN(C(=O)C3([NH3+])CC3)C2)nn(CCN(C)C)c1=O ZINC000067908807 221303844 /nfs/dbraw/zinc/30/38/44/221303844.db2.gz PUUJJJMUWSFHSX-CYBMUJFWSA-N 1 3 350.467 -0.176 50 0 FBAAHO CCn1c([C@H]2CCCN(C(=O)C3([NH3+])CC3)C2)nn(CCN(C)C)c1=O ZINC000067908809 483716053 /nfs/dbraw/zinc/71/60/53/483716053.db2.gz PUUJJJMUWSFHSX-ZDUSSCGKSA-N 1 3 350.467 -0.176 50 0 FBAAHO CNCC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071415781 221346350 /nfs/dbraw/zinc/34/63/50/221346350.db2.gz XSIXRMBOGBQXDV-INIZCTEOSA-N 1 3 365.522 -0.317 50 0 FBAAHO CNCC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071415781 221346349 /nfs/dbraw/zinc/34/63/49/221346349.db2.gz XSIXRMBOGBQXDV-INIZCTEOSA-N 1 3 365.522 -0.317 50 0 FBAAHO CNCC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071415782 571161328 /nfs/dbraw/zinc/16/13/28/571161328.db2.gz XSIXRMBOGBQXDV-MRXNPFEDSA-N 1 3 365.522 -0.317 50 0 FBAAHO CNCC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071415782 571161327 /nfs/dbraw/zinc/16/13/27/571161327.db2.gz XSIXRMBOGBQXDV-MRXNPFEDSA-N 1 3 365.522 -0.317 50 0 FBAAHO CN1CCN(C(=O)[C@@H]2CCC[N@H+](C3CCN(C(=O)CN)CC3)C2)CC1 ZINC000071763606 483724741 /nfs/dbraw/zinc/72/47/41/483724741.db2.gz CJWSTDHPQPUXOK-OAHLLOKOSA-N 1 3 351.495 -0.578 50 0 FBAAHO CN1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)CN)CC3)C2)CC1 ZINC000071763606 483724740 /nfs/dbraw/zinc/72/47/40/483724740.db2.gz CJWSTDHPQPUXOK-OAHLLOKOSA-N 1 3 351.495 -0.578 50 0 FBAAHO CN1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)CN)CC3)C2)CC1 ZINC000071763607 483724794 /nfs/dbraw/zinc/72/47/94/483724794.db2.gz CJWSTDHPQPUXOK-HNNXBMFYSA-N 1 3 351.495 -0.578 50 0 FBAAHO CN1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)CN)CC3)C2)CC1 ZINC000071763607 483724791 /nfs/dbraw/zinc/72/47/91/483724791.db2.gz CJWSTDHPQPUXOK-HNNXBMFYSA-N 1 3 351.495 -0.578 50 0 FBAAHO O=C(NCCn1[n-]c(=O)c2ccccc2c1=O)[C@@H]1CC2(C[NH2+]1)CC[NH2+]CC2 ZINC000072133614 571171358 /nfs/dbraw/zinc/17/13/58/571171358.db2.gz DHTRUQGKGQOLNA-HNNXBMFYSA-N 1 3 371.441 -0.462 50 0 FBAAHO O=C(NCCn1[n-]c(=O)c2ccccc2c1=O)[C@H]1CC2(C[NH2+]1)CC[NH2+]CC2 ZINC000072133615 571171468 /nfs/dbraw/zinc/17/14/68/571171468.db2.gz DHTRUQGKGQOLNA-OAHLLOKOSA-N 1 3 371.441 -0.462 50 0 FBAAHO CC[NH+]1CCC(N[C@@H]2CC[C@@H]2NC(=O)c2cc(=O)n(C)c(=O)n2C)CC1 ZINC000072423684 483729740 /nfs/dbraw/zinc/72/97/40/483729740.db2.gz SEAUKPVUEYRSAE-KGLIPLIRSA-N 1 3 363.462 -0.581 50 0 FBAAHO CCN1CCN(CCN2CC3(CC[NH+](C[C@H](O)CO)CC3)OC2=O)CC1 ZINC000072435604 571196284 /nfs/dbraw/zinc/19/62/84/571196284.db2.gz UXTBKWBXDPHLLF-INIZCTEOSA-N 1 3 370.494 -0.736 50 0 FBAAHO CCN1CCN(CCN2CC3(CC[NH+](C[C@@H](O)CO)CC3)OC2=O)CC1 ZINC000072435607 571196316 /nfs/dbraw/zinc/19/63/16/571196316.db2.gz UXTBKWBXDPHLLF-MRXNPFEDSA-N 1 3 370.494 -0.736 50 0 FBAAHO COCCn1cnnc1CCNC(=O)[C@H]1CC2(CN1C)CC[NH2+]CC2 ZINC000072447815 483730401 /nfs/dbraw/zinc/73/04/01/483730401.db2.gz AWPFOPVBQZGHIU-CQSZACIVSA-N 1 3 350.467 -0.343 50 0 FBAAHO COCCn1cnnc1CCNC(=O)[C@@H]1CC2(CN1C)CC[NH2+]CC2 ZINC000072447816 483730232 /nfs/dbraw/zinc/73/02/32/483730232.db2.gz AWPFOPVBQZGHIU-AWEZNQCLSA-N 1 3 350.467 -0.343 50 0 FBAAHO CCN1CCN(CCN2CC3(CC[NH+](C(CO)CO)CC3)OC2=O)CC1 ZINC000072453561 483730573 /nfs/dbraw/zinc/73/05/73/483730573.db2.gz HWDCBXRTQKSBSX-UHFFFAOYSA-N 1 3 370.494 -0.736 50 0 FBAAHO CCCN1CC2(C[C@@H]1C(=O)NCc1nc(C(N)=O)no1)CC[NH+](C)CC2 ZINC000072478707 483730506 /nfs/dbraw/zinc/73/05/06/483730506.db2.gz YRPWYNUAQDPBKX-GFCCVEGCSA-N 1 3 364.450 -0.019 50 0 FBAAHO CCCN1CC2(C[C@H]1C(=O)NCc1nc(C(N)=O)no1)CC[NH+](C)CC2 ZINC000072478708 483730866 /nfs/dbraw/zinc/73/08/66/483730866.db2.gz YRPWYNUAQDPBKX-LBPRGKRZSA-N 1 3 364.450 -0.019 50 0 FBAAHO C[NH+](C)[C@@H]1CCN(CCCN2CC3(CCN(C(=O)CN)CC3)OC2=O)C1 ZINC000077297862 483743835 /nfs/dbraw/zinc/74/38/35/483743835.db2.gz DBMWPCPVJQDNMM-OAHLLOKOSA-N 1 3 367.494 -0.216 50 0 FBAAHO C[NH+](C)[C@H]1CCN(CCCN2CC3(CCN(C(=O)CN)CC3)OC2=O)C1 ZINC000077297864 483744234 /nfs/dbraw/zinc/74/42/34/483744234.db2.gz DBMWPCPVJQDNMM-HNNXBMFYSA-N 1 3 367.494 -0.216 50 0 FBAAHO CNCC(=O)N1CCC2(CN(CCN3CC[C@H]([NH+](C)C)C3)C(=O)O2)CC1 ZINC000077319397 221604910 /nfs/dbraw/zinc/60/49/10/221604910.db2.gz NRXAAYGVAVTSHU-HNNXBMFYSA-N 1 3 367.494 -0.345 50 0 FBAAHO CNCC(=O)N1CCC2(CN(CCN3CC[C@@H]([NH+](C)C)C3)C(=O)O2)CC1 ZINC000077319400 483743931 /nfs/dbraw/zinc/74/39/31/483743931.db2.gz NRXAAYGVAVTSHU-OAHLLOKOSA-N 1 3 367.494 -0.345 50 0 FBAAHO C[NH2+][C@@H](C)C(=O)N1CCC2(CN(CCN(C)CCOC)C(=O)O2)CC1 ZINC000077374904 483744486 /nfs/dbraw/zinc/74/44/86/483744486.db2.gz BLPKJNVMVBJISA-AWEZNQCLSA-N 1 3 356.467 -0.014 50 0 FBAAHO N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000077394221 483745149 /nfs/dbraw/zinc/74/51/49/483745149.db2.gz UZXPZFQETSCKST-RDJZCZTQSA-N 1 3 355.446 -0.462 50 0 FBAAHO COCCN(C)CCN1CC2(CCN(C(=O)C3([NH3+])CC3)CC2)OC1=O ZINC000077438626 483746380 /nfs/dbraw/zinc/74/63/80/483746380.db2.gz QDDSYPLNLYORPA-UHFFFAOYSA-N 1 3 354.451 -0.131 50 0 FBAAHO C[NH+](C)[C@@H]1CCN(CCN2CC3(CCN(C(=O)CN)CC3)OC2=O)C1 ZINC000077438798 483746460 /nfs/dbraw/zinc/74/64/60/483746460.db2.gz ITQDKZOALQFFMS-CQSZACIVSA-N 1 3 353.467 -0.606 50 0 FBAAHO C[NH+](C)[C@H]1CCN(CCN2CC3(CCN(C(=O)CN)CC3)OC2=O)C1 ZINC000077438800 483746320 /nfs/dbraw/zinc/74/63/20/483746320.db2.gz ITQDKZOALQFFMS-AWEZNQCLSA-N 1 3 353.467 -0.606 50 0 FBAAHO CCN1CCN(CCN2CC3(CCN(C(=O)C[NH2+]C)CC3)OC2=O)CC1 ZINC000077471847 483746945 /nfs/dbraw/zinc/74/69/45/483746945.db2.gz MBJFCQOQUVTYAU-UHFFFAOYSA-N 1 3 367.494 -0.343 50 0 FBAAHO CC(C)[NH+]1CCN(CCN2CC3(CCN(C(=O)CN)CC3)OC2=O)CC1 ZINC000077505493 483747262 /nfs/dbraw/zinc/74/72/62/483747262.db2.gz AKTYEBKZWSMFSH-UHFFFAOYSA-N 1 3 367.494 -0.216 50 0 FBAAHO CCN1CCN(CCN2CC3(CCN(C(=O)C[NH3+])CC3)OC2=O)CC1 ZINC000077541713 483747451 /nfs/dbraw/zinc/74/74/51/483747451.db2.gz VAABLBMCNFMRNQ-UHFFFAOYSA-N 1 3 353.467 -0.604 50 0 FBAAHO CCN1CCN(CCN2CC3(CCN(C(=O)[C@@H](C)[NH3+])CC3)OC2=O)CC1 ZINC000077555084 483747407 /nfs/dbraw/zinc/74/74/07/483747407.db2.gz FNIOEXJMBVZDCJ-OAHLLOKOSA-N 1 3 367.494 -0.216 50 0 FBAAHO Cn1ccnc1CN1CCN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)CC1 ZINC000095390476 205751906 /nfs/dbraw/zinc/75/19/06/205751906.db2.gz XEVGQPKRXKMFRO-OAHLLOKOSA-N 1 3 362.478 -0.526 50 0 FBAAHO [NH3+][C@H]1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@@H]3C[C@H](F)CN3)c2)C1 ZINC000097480489 222184940 /nfs/dbraw/zinc/18/49/40/222184940.db2.gz AGRIPRUCQJJJSK-IHRRRGAJSA-N 1 3 370.450 -0.162 50 0 FBAAHO CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C[C@H]1[C@@H]3C[NH2+]C[C@H]13)CC2 ZINC000102705439 483834484 /nfs/dbraw/zinc/83/44/84/483834484.db2.gz TZCFZKDJADNFGB-WDNDVIMCSA-N 1 3 365.503 -0.016 50 0 FBAAHO O=C([C@@H]1CC12CC[NH2+]CC2)N1CCC(N2CCN(CCO)CC2)CC1 ZINC000952981351 661791625 /nfs/dbraw/zinc/79/16/25/661791625.db2.gz YSFBPSBHLSIINV-KRWDZBQOSA-N 1 3 350.507 -0.023 50 0 FBAAHO O=C([C@H]1CC12CC[NH2+]CC2)N1CCC(N2CCN(CCO)CC2)CC1 ZINC000952981356 661791654 /nfs/dbraw/zinc/79/16/54/661791654.db2.gz YSFBPSBHLSIINV-QGZVFWFLSA-N 1 3 350.507 -0.023 50 0 FBAAHO