smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CC(Oc2ccccc2F)C1 ZINC000218751015 132273051 /nfs/dbraw/zinc/27/30/51/132273051.db2.gz DRJMYQWHTAIWLY-UHFFFAOYSA-N 1 2 371.416 1.028 50 70 FDIALO Cc1nc([C@@H]2CCCN(C(=O)C[N@@H+]3CCOc4ccccc4C3)C2)no1 ZINC000217151471 537452102 /nfs/dbraw/zinc/45/21/02/537452102.db2.gz POXHHPMKOJYMMO-MRXNPFEDSA-N 1 2 356.426 1.979 50 70 FDIALO Cc1nc([C@@H]2CCCN(C(=O)C[N@H+]3CCOc4ccccc4C3)C2)no1 ZINC000217151471 537452112 /nfs/dbraw/zinc/45/21/12/537452112.db2.gz POXHHPMKOJYMMO-MRXNPFEDSA-N 1 2 356.426 1.979 50 70 FDIALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1CCCO[C@H](Cn2cccn2)C1 ZINC000216927178 206361032 /nfs/dbraw/zinc/36/10/32/206361032.db2.gz YQLYGFICRJYVNC-SFHVURJKSA-N 1 2 370.453 1.395 50 70 FDIALO O=C(C[N@H+]1CCOc2ccccc2C1)N1CCCO[C@H](Cn2cccn2)C1 ZINC000216927178 206361035 /nfs/dbraw/zinc/36/10/35/206361035.db2.gz YQLYGFICRJYVNC-SFHVURJKSA-N 1 2 370.453 1.395 50 70 FDIALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1CCCn2nc(CO)cc2C1 ZINC000217037928 206361920 /nfs/dbraw/zinc/36/19/20/206361920.db2.gz PESVAAZRWYIELX-UHFFFAOYSA-N 1 2 356.426 1.002 50 70 FDIALO O=C(C[N@H+]1CCOc2ccccc2C1)N1CCCn2nc(CO)cc2C1 ZINC000217037928 206361926 /nfs/dbraw/zinc/36/19/26/206361926.db2.gz PESVAAZRWYIELX-UHFFFAOYSA-N 1 2 356.426 1.002 50 70 FDIALO Cn1nc(C[N@@H+]2CCn3nc([C@H](O)CO)cc3C2)c2c1cccc2Cl ZINC000218274669 206369184 /nfs/dbraw/zinc/36/91/84/206369184.db2.gz OVYQODUAZFEXJQ-MRXNPFEDSA-N 1 2 361.833 1.465 50 70 FDIALO Cn1nc(C[N@H+]2CCn3nc([C@H](O)CO)cc3C2)c2c1cccc2Cl ZINC000218274669 206369186 /nfs/dbraw/zinc/36/91/86/206369186.db2.gz OVYQODUAZFEXJQ-MRXNPFEDSA-N 1 2 361.833 1.465 50 70 FDIALO Cn1cc([C@H](NC(=O)CCc2cn3ccccc3[nH+]2)[C@H]2C[C@H](O)C2)cn1 ZINC000218761395 206374785 /nfs/dbraw/zinc/37/47/85/206374785.db2.gz OXEPQKCTOGKFKQ-ACWOFJMJSA-N 1 2 353.426 1.629 50 70 FDIALO COCCNc1[nH+]c2cc(C(=O)N(C)C[C@@H]3COCCO3)ccc2n1C ZINC000217514380 523966845 /nfs/dbraw/zinc/96/68/45/523966845.db2.gz AXBMZCZITVQAIV-CQSZACIVSA-N 1 2 362.430 1.119 50 70 FDIALO Cn1nc(C[N@@H+]2CCn3nc([C@@H](O)CO)cc3C2)c2c1cccc2Cl ZINC000218274592 206369109 /nfs/dbraw/zinc/36/91/09/206369109.db2.gz OVYQODUAZFEXJQ-INIZCTEOSA-N 1 2 361.833 1.465 50 70 FDIALO Cn1nc(C[N@H+]2CCn3nc([C@@H](O)CO)cc3C2)c2c1cccc2Cl ZINC000218274592 206369112 /nfs/dbraw/zinc/36/91/12/206369112.db2.gz OVYQODUAZFEXJQ-INIZCTEOSA-N 1 2 361.833 1.465 50 70 FDIALO CC[C@H](O)c1cc2n(n1)CCCN(C(=O)c1csc(C[NH+](C)C)n1)C2 ZINC000217073405 537453127 /nfs/dbraw/zinc/45/31/27/537453127.db2.gz KOZBDSNXHZWKQN-HNNXBMFYSA-N 1 2 363.487 1.891 50 70 FDIALO C[N@H+](CC(=O)N[C@@H]1COCC[C@@H]1Oc1ccccc1)Cc1ccncc1 ZINC000218745681 206373461 /nfs/dbraw/zinc/37/34/61/206373461.db2.gz KZJYOSFSTFLAGX-MOPGFXCFSA-N 1 2 355.438 1.866 50 70 FDIALO C[N@@H+](CC(=O)N[C@@H]1COCC[C@@H]1Oc1ccccc1)Cc1ccncc1 ZINC000218745681 206373462 /nfs/dbraw/zinc/37/34/62/206373462.db2.gz KZJYOSFSTFLAGX-MOPGFXCFSA-N 1 2 355.438 1.866 50 70 FDIALO COc1ccc2cc(C[N@@H+]3CCn4nc([C@H](C)O)cc4C3)c(=O)[nH]c2c1 ZINC000217142592 206362714 /nfs/dbraw/zinc/36/27/14/206362714.db2.gz JVJFTEPSXQIUKH-LBPRGKRZSA-N 1 2 354.410 1.802 50 70 FDIALO COc1ccc2cc(C[N@H+]3CCn4nc([C@H](C)O)cc4C3)c(=O)[nH]c2c1 ZINC000217142592 206362717 /nfs/dbraw/zinc/36/27/17/206362717.db2.gz JVJFTEPSXQIUKH-LBPRGKRZSA-N 1 2 354.410 1.802 50 70 FDIALO C[C@H](O)c1cc2n(n1)CCCN(C(=O)C[N@H+](C)Cc1ccccc1F)C2 ZINC000217948973 525851546 /nfs/dbraw/zinc/85/15/46/525851546.db2.gz NXDPHRFQIRIACX-AWEZNQCLSA-N 1 2 360.433 1.940 50 70 FDIALO C[C@H](O)c1cc2n(n1)CCCN(C(=O)C[N@@H+](C)Cc1ccccc1F)C2 ZINC000217948973 525851554 /nfs/dbraw/zinc/85/15/54/525851554.db2.gz NXDPHRFQIRIACX-AWEZNQCLSA-N 1 2 360.433 1.940 50 70 FDIALO COCCNc1[nH+]c2cc(C(=O)NCc3cn(C)nc3C)ccc2n1C ZINC000217061175 537453144 /nfs/dbraw/zinc/45/31/44/537453144.db2.gz UIHMHNMRRCRGKH-UHFFFAOYSA-N 1 2 356.430 1.604 50 70 FDIALO CC[C@@H](O)c1cc2n(n1)CCN(C(=O)CCc1cn3ccccc3[nH+]1)C2 ZINC000217567131 523010785 /nfs/dbraw/zinc/01/07/85/523010785.db2.gz DIVBQHRWCUESPU-QGZVFWFLSA-N 1 2 353.426 1.949 50 70 FDIALO COCCNc1[nH+]c2cc(C(=O)NCCc3c(C)n[nH]c3C)ccc2n1C ZINC000217656266 523966588 /nfs/dbraw/zinc/96/65/88/523966588.db2.gz FGQCLZAATJQBDH-UHFFFAOYSA-N 1 2 370.457 1.944 50 70 FDIALO C[C@H](O)c1cc2n(n1)CC[N@H+](Cc1cc(Cl)ccc1OCC(N)=O)C2 ZINC000217550315 537455197 /nfs/dbraw/zinc/45/51/97/537455197.db2.gz VWHLHIAUGPHIHY-NSHDSACASA-N 1 2 364.833 1.470 50 70 FDIALO C[C@H](O)c1cc2n(n1)CC[N@@H+](Cc1cc(Cl)ccc1OCC(N)=O)C2 ZINC000217550315 537455203 /nfs/dbraw/zinc/45/52/03/537455203.db2.gz VWHLHIAUGPHIHY-NSHDSACASA-N 1 2 364.833 1.470 50 70 FDIALO C[C@@H](O)c1cc2n(n1)CC[N@H+](Cc1cc(Cl)ccc1OCC(N)=O)C2 ZINC000217550227 537455400 /nfs/dbraw/zinc/45/54/00/537455400.db2.gz VWHLHIAUGPHIHY-LLVKDONJSA-N 1 2 364.833 1.470 50 70 FDIALO C[C@@H](O)c1cc2n(n1)CC[N@@H+](Cc1cc(Cl)ccc1OCC(N)=O)C2 ZINC000217550227 537455403 /nfs/dbraw/zinc/45/54/03/537455403.db2.gz VWHLHIAUGPHIHY-LLVKDONJSA-N 1 2 364.833 1.470 50 70 FDIALO CCc1[nH+]c(C)ccc1OCC(=O)NCc1nnnn1-c1ccccc1 ZINC000217962484 522240971 /nfs/dbraw/zinc/24/09/71/522240971.db2.gz YKPRAWJNUZIEOT-UHFFFAOYSA-N 1 2 352.398 1.623 50 70 FDIALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCCO[C@H](Cn2cccn2)C1 ZINC000217977093 522241854 /nfs/dbraw/zinc/24/18/54/522241854.db2.gz CRFWFCIXMNGGRD-INIZCTEOSA-N 1 2 358.442 1.845 50 70 FDIALO Cc1ccc(C(=O)NCCC(=O)N2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000218425242 526156587 /nfs/dbraw/zinc/15/65/87/526156587.db2.gz FWMHMPTZXCZKAM-UHFFFAOYSA-N 1 2 366.465 1.854 50 70 FDIALO O=C(C[N@@H+]1CCOc2ccccc2C1)NCc1nnnn1-c1ccccc1 ZINC000217802563 526797367 /nfs/dbraw/zinc/79/73/67/526797367.db2.gz KFXKATKWJSYHTJ-UHFFFAOYSA-N 1 2 364.409 1.173 50 70 FDIALO O=C(C[N@H+]1CCOc2ccccc2C1)NCc1nnnn1-c1ccccc1 ZINC000217802563 526797375 /nfs/dbraw/zinc/79/73/75/526797375.db2.gz KFXKATKWJSYHTJ-UHFFFAOYSA-N 1 2 364.409 1.173 50 70 FDIALO COc1cncc([C@@H](NC(=O)C2(Cn3cc[nH+]c3)CC2)[C@H]2C[C@@H](O)C2)c1 ZINC000218770236 537466781 /nfs/dbraw/zinc/46/67/81/537466781.db2.gz PUBJRTSNXKARPB-QRTARXTBSA-N 1 2 356.426 1.695 50 70 FDIALO Cn1cnc(-c2ccc(NC(=O)N3CC[C@H]([NH+]4CCOCC4)C3)cc2)n1 ZINC000160918781 524996341 /nfs/dbraw/zinc/99/63/41/524996341.db2.gz MCSUDENBDYTDKP-INIZCTEOSA-N 1 2 356.430 1.421 50 70 FDIALO O=C(C[N@@H+]1CCOc2ccccc2C1)NCCc1noc(C(F)(F)F)n1 ZINC000217637948 526796592 /nfs/dbraw/zinc/79/65/92/526796592.db2.gz GENDDUHFFBLRFN-UHFFFAOYSA-N 1 2 370.331 1.642 50 70 FDIALO O=C(C[N@H+]1CCOc2ccccc2C1)NCCc1noc(C(F)(F)F)n1 ZINC000217637948 526796603 /nfs/dbraw/zinc/79/66/03/526796603.db2.gz GENDDUHFFBLRFN-UHFFFAOYSA-N 1 2 370.331 1.642 50 70 FDIALO COCCNc1[nH+]c2cc(C(=O)N3CCc4n[nH]cc4C3)ccc2n1C ZINC000217174513 537454474 /nfs/dbraw/zinc/45/44/74/537454474.db2.gz WLDQTOQAQSWFQW-UHFFFAOYSA-N 1 2 354.414 1.553 50 70 FDIALO Cc1c(C[N@H+]2CCn3nc([C@@H](C)O)cc3C2)c(=O)n(-c2ccccc2)n1C ZINC000218686771 537465115 /nfs/dbraw/zinc/46/51/15/537465115.db2.gz MYPKDOKVXZTCCE-OAHLLOKOSA-N 1 2 367.453 1.750 50 70 FDIALO Cc1c(C[N@@H+]2CCn3nc([C@@H](C)O)cc3C2)c(=O)n(-c2ccccc2)n1C ZINC000218686771 537465123 /nfs/dbraw/zinc/46/51/23/537465123.db2.gz MYPKDOKVXZTCCE-OAHLLOKOSA-N 1 2 367.453 1.750 50 70 FDIALO C[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1cc(=O)n3cccc(O)c3n1)C2 ZINC000217757245 537456984 /nfs/dbraw/zinc/45/69/84/537456984.db2.gz SOEONZGBOOGKBZ-LBPRGKRZSA-N 1 2 355.398 1.056 50 70 FDIALO C[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cc(=O)n3cccc(O)c3n1)C2 ZINC000217757245 537456989 /nfs/dbraw/zinc/45/69/89/537456989.db2.gz SOEONZGBOOGKBZ-LBPRGKRZSA-N 1 2 355.398 1.056 50 70 FDIALO Cc1c(C[N@H+]2CCn3nc([C@H](C)O)cc3C2)c(=O)n(-c2ccccc2)n1C ZINC000218686856 537465907 /nfs/dbraw/zinc/46/59/07/537465907.db2.gz MYPKDOKVXZTCCE-HNNXBMFYSA-N 1 2 367.453 1.750 50 70 FDIALO Cc1c(C[N@@H+]2CCn3nc([C@H](C)O)cc3C2)c(=O)n(-c2ccccc2)n1C ZINC000218686856 537465914 /nfs/dbraw/zinc/46/59/14/537465914.db2.gz MYPKDOKVXZTCCE-HNNXBMFYSA-N 1 2 367.453 1.750 50 70 FDIALO CN(C)c1ccc(CC(=O)N2CCC[C@@H](CN3CC[NH+](C)CC3)C2)cc1 ZINC000217199885 522159713 /nfs/dbraw/zinc/15/97/13/522159713.db2.gz LHSWBUKUGFYKDS-IBGZPJMESA-N 1 2 358.530 1.781 50 70 FDIALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCCO[C@@H](Cn2cccn2)C1 ZINC000217977011 522241397 /nfs/dbraw/zinc/24/13/97/522241397.db2.gz CRFWFCIXMNGGRD-MRXNPFEDSA-N 1 2 358.442 1.845 50 70 FDIALO Cn1cc[nH+]c1CN1CCN(C(=O)CCNC(=O)c2ccccc2F)CC1 ZINC000217369543 527431202 /nfs/dbraw/zinc/43/12/02/527431202.db2.gz DUQZGLGJZIMICB-UHFFFAOYSA-N 1 2 373.432 1.024 50 70 FDIALO Cn1cc([C@@H](NC(=O)CCc2cn3ccccc3[nH+]2)[C@H]2C[C@H](O)C2)cn1 ZINC000218761349 537466811 /nfs/dbraw/zinc/46/68/11/537466811.db2.gz OXEPQKCTOGKFKQ-CRFBAAHOSA-N 1 2 353.426 1.629 50 70 FDIALO O=C(C[N@H+]1CCC[C@H](O)C1)NCCCc1nc2ccc(Cl)cc2[nH]1 ZINC000218699734 537465276 /nfs/dbraw/zinc/46/52/76/537465276.db2.gz NWWVUFREQUZZQV-ZDUSSCGKSA-N 1 2 350.850 1.722 50 70 FDIALO O=C(C[N@@H+]1CCC[C@H](O)C1)NCCCc1nc2ccc(Cl)cc2[nH]1 ZINC000218699734 537465284 /nfs/dbraw/zinc/46/52/84/537465284.db2.gz NWWVUFREQUZZQV-ZDUSSCGKSA-N 1 2 350.850 1.722 50 70 FDIALO COCCNc1[nH+]c2cc(C(=O)N(C)C[C@H]3COCCO3)ccc2n1C ZINC000217514464 523967179 /nfs/dbraw/zinc/96/71/79/523967179.db2.gz AXBMZCZITVQAIV-AWEZNQCLSA-N 1 2 362.430 1.119 50 70 FDIALO OC[C@H](O)c1cc2n(n1)CC[N@H+](Cc1ccccc1Cn1cccn1)C2 ZINC000217150534 537453062 /nfs/dbraw/zinc/45/30/62/537453062.db2.gz IPVRBYJTIMQGMG-IBGZPJMESA-N 1 2 353.426 1.169 50 70 FDIALO OC[C@H](O)c1cc2n(n1)CC[N@@H+](Cc1ccccc1Cn1cccn1)C2 ZINC000217150534 537453067 /nfs/dbraw/zinc/45/30/67/537453067.db2.gz IPVRBYJTIMQGMG-IBGZPJMESA-N 1 2 353.426 1.169 50 70 FDIALO O=S(=O)(c1cccnc1)N1CC[NH+](Cc2ccc3c[nH]nc3c2)CC1 ZINC000159863731 524756086 /nfs/dbraw/zinc/75/60/86/524756086.db2.gz KMCLPPXATPNAHO-UHFFFAOYSA-N 1 2 357.439 1.464 50 70 FDIALO O=C(CC1=CSC2=[NH+]CCCN12)N1CCCO[C@H](Cn2cccn2)C1 ZINC000216986226 526340777 /nfs/dbraw/zinc/34/07/77/526340777.db2.gz UBYHCDVLKCECND-HNNXBMFYSA-N 1 2 361.471 1.541 50 70 FDIALO OC[C@@H](O)c1cc2n(n1)CCN(Cc1[nH+]ccn1Cc1ccccc1)C2 ZINC000217185315 527585283 /nfs/dbraw/zinc/58/52/83/527585283.db2.gz MDOYRHPDIQBEBM-GOSISDBHSA-N 1 2 353.426 1.169 50 70 FDIALO CCOC(=O)N1CC[NH+](Cc2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000218567253 537464210 /nfs/dbraw/zinc/46/42/10/537464210.db2.gz OVPWZEWIMVVQKC-UHFFFAOYSA-N 1 2 359.382 1.531 50 70 FDIALO Cc1cc(C)nc(NCC(=O)N2CC[NH+](CCc3ccccn3)CC2)n1 ZINC000218499727 524589746 /nfs/dbraw/zinc/58/97/46/524589746.db2.gz FEQLCYUKILANBF-UHFFFAOYSA-N 1 2 354.458 1.287 50 70 FDIALO O=c1[nH]ccn1CC[N@H+]1CCCn2nc([C@@H](O)c3ccccc3)cc2C1 ZINC000217532224 537454651 /nfs/dbraw/zinc/45/46/51/537454651.db2.gz SARACCGHBSGOHD-SFHVURJKSA-N 1 2 353.426 1.361 50 70 FDIALO O=c1[nH]ccn1CC[N@@H+]1CCCn2nc([C@@H](O)c3ccccc3)cc2C1 ZINC000217532224 537454658 /nfs/dbraw/zinc/45/46/58/537454658.db2.gz SARACCGHBSGOHD-SFHVURJKSA-N 1 2 353.426 1.361 50 70 FDIALO CC1(C)NC(=O)N(CC(=O)NCCCCCc2[nH]c3ccccc3[nH+]2)C1=O ZINC000218147868 520598757 /nfs/dbraw/zinc/59/87/57/520598757.db2.gz VGVZYGFQEROMHL-UHFFFAOYSA-N 1 2 371.441 1.722 50 70 FDIALO 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