smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCCC[N@H+]1C[C@H]1CCC[NH+](Cc2ccccc2O)C1 ZINC000245607646 432848811 /nfs/dbraw/zinc/84/88/11/432848811.db2.gz MVNYOMITPIQXIU-SJORKVTESA-N 2 1 302.462 3.479 10 10 DGCEMP C[C@@H]1CCCC[NH+]1C[C@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000245607646 432848814 /nfs/dbraw/zinc/84/88/14/432848814.db2.gz MVNYOMITPIQXIU-SJORKVTESA-N 2 1 302.462 3.479 10 10 DGCEMP C[C@@H]1CCCC[NH+]1C[C@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000245607646 432848818 /nfs/dbraw/zinc/84/88/18/432848818.db2.gz MVNYOMITPIQXIU-SJORKVTESA-N 2 1 302.462 3.479 10 10 DGCEMP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000180126071 534779751 /nfs/dbraw/zinc/77/97/51/534779751.db2.gz OXZFRHZNKPUHAM-HNNXBMFYSA-N 2 1 305.809 3.215 10 10 DGCEMP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cc(Cl)ccc1O ZINC000180126071 534779757 /nfs/dbraw/zinc/77/97/57/534779757.db2.gz OXZFRHZNKPUHAM-HNNXBMFYSA-N 2 1 305.809 3.215 10 10 DGCEMP Cc1cccc(NC[C@H]2CC[N@@H+](Cc3cc(F)ccc3O)C2)[nH+]1 ZINC000180043827 524684755 /nfs/dbraw/zinc/68/47/55/524684755.db2.gz AGIYDWRCIULKTD-CQSZACIVSA-N 2 1 315.392 3.169 10 10 DGCEMP c1cc(N2CCCCC2)ccc1C[NH2+][C@@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000393443743 1197719486 /nfs/dbraw/zinc/71/94/86/1197719486.db2.gz ZYZPXCLEBASQDT-UYAOXDASSA-N 2 1 313.489 3.393 10 10 DGCEMP c1cc(N2CCCCC2)ccc1C[NH2+][C@@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000393443740 1197719681 /nfs/dbraw/zinc/71/96/81/1197719681.db2.gz ZYZPXCLEBASQDT-QUCCMNQESA-N 2 1 313.489 3.393 10 10 DGCEMP Cc1ccc(O)c(C[N@H+]2CC[C@@H]3[C@@H](CCC[NH+]3C3CC3)C2)c1 ZINC000246086629 432093577 /nfs/dbraw/zinc/09/35/77/432093577.db2.gz IHJVOQNQAQSWPK-MAUKXSAKSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1ccc(O)c(C[NH+]2CC[C@@H]3[C@@H](CCC[N@@H+]3C3CC3)C2)c1 ZINC000246086629 432093580 /nfs/dbraw/zinc/09/35/80/432093580.db2.gz IHJVOQNQAQSWPK-MAUKXSAKSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1ccc(O)c(C[NH+]2CC[C@@H]3[C@@H](CCC[N@H+]3C3CC3)C2)c1 ZINC000246086629 432093583 /nfs/dbraw/zinc/09/35/83/432093583.db2.gz IHJVOQNQAQSWPK-MAUKXSAKSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000180126086 228355086 /nfs/dbraw/zinc/35/50/86/228355086.db2.gz OXZFRHZNKPUHAM-OAHLLOKOSA-N 2 1 305.809 3.215 10 10 DGCEMP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cc(Cl)ccc1O ZINC000180126086 228355088 /nfs/dbraw/zinc/35/50/88/228355088.db2.gz OXZFRHZNKPUHAM-OAHLLOKOSA-N 2 1 305.809 3.215 10 10 DGCEMP Cc1cc(Cl)cc(C[N@@H+]2CC[C@@H](C[NH+]3CCCC3)C2)c1O ZINC000180393210 524866265 /nfs/dbraw/zinc/86/62/65/524866265.db2.gz LORYJXAUFJQYLO-AWEZNQCLSA-N 2 1 308.853 3.272 10 10 DGCEMP Cc1cc(Cl)cc(C[N@H+]2CC[C@@H](C[NH+]3CCCC3)C2)c1O ZINC000180393210 524866273 /nfs/dbraw/zinc/86/62/73/524866273.db2.gz LORYJXAUFJQYLO-AWEZNQCLSA-N 2 1 308.853 3.272 10 10 DGCEMP CCN(CC)c1ccc(C[N@@H+](C)[C@H]2CCN(C)[C@H](C)C2)cc1 ZINC000093644964 662358440 /nfs/dbraw/zinc/35/84/40/662358440.db2.gz HMGFFUAQGIHZGW-APWZRJJASA-N 2 1 303.494 3.447 10 10 DGCEMP CCN(CC)c1ccc(C[N@H+](C)[C@H]2CC[NH+](C)[C@H](C)C2)cc1 ZINC000093644964 662358444 /nfs/dbraw/zinc/35/84/44/662358444.db2.gz HMGFFUAQGIHZGW-APWZRJJASA-N 2 1 303.494 3.447 10 10 DGCEMP CCN(CC)c1ccc(C[N@@H+](C)[C@H]2CC[NH+](C)[C@H](C)C2)cc1 ZINC000093644964 662358447 /nfs/dbraw/zinc/35/84/47/662358447.db2.gz HMGFFUAQGIHZGW-APWZRJJASA-N 2 1 303.494 3.447 10 10 DGCEMP Cc1cccc(NC[C@@H]2CC[N@@H+](Cc3ccc(N(C)C)cc3)C2)[nH+]1 ZINC000092813007 662336134 /nfs/dbraw/zinc/33/61/34/662336134.db2.gz KBWYBVGQGSWFGY-SFHVURJKSA-N 2 1 324.472 3.390 10 10 DGCEMP Cc1cccc(NC[C@@H]2CC[N@H+](Cc3ccc(N(C)C)cc3)C2)[nH+]1 ZINC000092813007 662336136 /nfs/dbraw/zinc/33/61/36/662336136.db2.gz KBWYBVGQGSWFGY-SFHVURJKSA-N 2 1 324.472 3.390 10 10 DGCEMP Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccccc3O)CC2)[nH+]1 ZINC000183518000 228374539 /nfs/dbraw/zinc/37/45/39/228374539.db2.gz JXHDCIQBRTVJHA-HNNXBMFYSA-N 2 1 311.429 3.415 10 10 DGCEMP Cc1cc(Cl)cc(C[N@@H+]2CC[C@H](C[NH+]3CCCC3)C2)c1O ZINC000180393187 524863560 /nfs/dbraw/zinc/86/35/60/524863560.db2.gz LORYJXAUFJQYLO-CQSZACIVSA-N 2 1 308.853 3.272 10 10 DGCEMP Cc1cc(Cl)cc(C[N@H+]2CC[C@H](C[NH+]3CCCC3)C2)c1O ZINC000180393187 524863571 /nfs/dbraw/zinc/86/35/71/524863571.db2.gz LORYJXAUFJQYLO-CQSZACIVSA-N 2 1 308.853 3.272 10 10 DGCEMP c1cc(N2CCCCC2)ccc1C[NH2+][C@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000393443736 1197719104 /nfs/dbraw/zinc/71/91/04/1197719104.db2.gz ZYZPXCLEBASQDT-AZUAARDMSA-N 2 1 313.489 3.393 10 10 DGCEMP c1cn2c([nH+]1)CC[C@H](C[NH2+]Cc1ccc(N3CCCCC3)cc1)C2 ZINC000275394122 130315110 /nfs/dbraw/zinc/31/51/10/130315110.db2.gz CCVFKPNLXGSYJZ-GOSISDBHSA-N 2 1 324.472 3.226 10 10 DGCEMP Cc1ccc(O)c(C[N@H+]2CC[C@H]3[C@@H](CCC[NH+]3C3CC3)C2)c1 ZINC000246086637 432093314 /nfs/dbraw/zinc/09/33/14/432093314.db2.gz IHJVOQNQAQSWPK-YJBOKZPZSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1ccc(O)c(C[NH+]2CC[C@H]3[C@@H](CCC[N@@H+]3C3CC3)C2)c1 ZINC000246086637 432093322 /nfs/dbraw/zinc/09/33/22/432093322.db2.gz IHJVOQNQAQSWPK-YJBOKZPZSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1ccc(O)c(C[NH+]2CC[C@H]3[C@@H](CCC[N@H+]3C3CC3)C2)c1 ZINC000246086637 432093328 /nfs/dbraw/zinc/09/33/28/432093328.db2.gz IHJVOQNQAQSWPK-YJBOKZPZSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1[nH+]ccn1C[C@@H](C)C[NH2+]Cc1cc(Cl)cc(C)c1O ZINC000182462513 527438610 /nfs/dbraw/zinc/43/86/10/527438610.db2.gz WOJOKIGCVVVCPE-NSHDSACASA-N 2 1 307.825 3.285 10 10 DGCEMP Cc1nccn1C[C@@H]1CCC[N@H+]1Cc1cc2c(cc1O)CCC2 ZINC000176084391 655733453 /nfs/dbraw/zinc/73/34/53/655733453.db2.gz AKISLLOAVZCJOY-SFHVURJKSA-N 2 1 311.429 3.050 10 10 DGCEMP CCN(CC)c1ccc(C[N@H+](C)[C@@H]2CC[NH+](C)[C@H](C)C2)cc1 ZINC000093644963 655740571 /nfs/dbraw/zinc/74/05/71/655740571.db2.gz HMGFFUAQGIHZGW-VQIMIIECSA-N 2 1 303.494 3.447 10 10 DGCEMP CCN(CC)c1ccc(C[N@@H+](C)[C@@H]2CC[NH+](C)[C@H](C)C2)cc1 ZINC000093644963 655740572 /nfs/dbraw/zinc/74/05/72/655740572.db2.gz HMGFFUAQGIHZGW-VQIMIIECSA-N 2 1 303.494 3.447 10 10 DGCEMP CCN(CC)c1ccc(C[NH+](C)[C@@H]2CC[N@H+](C)[C@H](C)C2)cc1 ZINC000093644963 655740574 /nfs/dbraw/zinc/74/05/74/655740574.db2.gz HMGFFUAQGIHZGW-VQIMIIECSA-N 2 1 303.494 3.447 10 10 DGCEMP CCN(CC)c1ccc(C[NH+](C)[C@@H]2CC[N@@H+](C)[C@H](C)C2)cc1 ZINC000093644963 655740577 /nfs/dbraw/zinc/74/05/77/655740577.db2.gz HMGFFUAQGIHZGW-VQIMIIECSA-N 2 1 303.494 3.447 10 10 DGCEMP Cc1cccc(NC[C@@H]2CC[N@@H+](Cc3cc(F)ccc3O)C2)[nH+]1 ZINC000180043811 524677990 /nfs/dbraw/zinc/67/79/90/524677990.db2.gz AGIYDWRCIULKTD-AWEZNQCLSA-N 2 1 315.392 3.169 10 10 DGCEMP CCN(CC)c1ccc(C[N@@H+](C)[C@H]2CCN(C)[C@@H](C)C2)cc1 ZINC000245718244 662239022 /nfs/dbraw/zinc/23/90/22/662239022.db2.gz HMGFFUAQGIHZGW-LPHOPBHVSA-N 2 1 303.494 3.447 10 10 DGCEMP CCN(CC)c1ccc(C[N@H+](C)[C@H]2CC[NH+](C)[C@@H](C)C2)cc1 ZINC000245718244 662239023 /nfs/dbraw/zinc/23/90/23/662239023.db2.gz HMGFFUAQGIHZGW-LPHOPBHVSA-N 2 1 303.494 3.447 10 10 DGCEMP CCN(CC)c1ccc(C[N@@H+](C)[C@H]2CC[NH+](C)[C@@H](C)C2)cc1 ZINC000245718244 662239025 /nfs/dbraw/zinc/23/90/25/662239025.db2.gz HMGFFUAQGIHZGW-LPHOPBHVSA-N 2 1 303.494 3.447 10 10 DGCEMP C[N@@H+](CCCCCC[NH3+])Cc1cc(Br)ccc1O ZINC000710761880 660935260 /nfs/dbraw/zinc/93/52/60/660935260.db2.gz XNXHAQRFBWZRLM-UHFFFAOYSA-N 2 1 315.255 3.106 10 10 DGCEMP C[C@H]1CCCC[N@H+]1C[C@H]1CCC[NH+](Cc2ccccc2O)C1 ZINC000245607643 432849567 /nfs/dbraw/zinc/84/95/67/432849567.db2.gz MVNYOMITPIQXIU-IRXDYDNUSA-N 2 1 302.462 3.479 10 10 DGCEMP C[C@H]1CCCC[NH+]1C[C@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000245607643 432849570 /nfs/dbraw/zinc/84/95/70/432849570.db2.gz MVNYOMITPIQXIU-IRXDYDNUSA-N 2 1 302.462 3.479 10 10 DGCEMP C[C@H]1CCCC[NH+]1C[C@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000245607643 432849573 /nfs/dbraw/zinc/84/95/73/432849573.db2.gz MVNYOMITPIQXIU-IRXDYDNUSA-N 2 1 302.462 3.479 10 10 DGCEMP Cc1nccn1C[C@H]1CCC[N@H+]1Cc1cc2c(cc1O)CCC2 ZINC000176084410 655733411 /nfs/dbraw/zinc/73/34/11/655733411.db2.gz AKISLLOAVZCJOY-GOSISDBHSA-N 2 1 311.429 3.050 10 10 DGCEMP Cc1cccc(C[N@H+]2CC[C@H]3[C@@H](CCC[NH+]3C3CC3)C2)c1O ZINC000245867609 432866445 /nfs/dbraw/zinc/86/64/45/432866445.db2.gz QQMLAXWETUJOLO-YJBOKZPZSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1cccc(C[NH+]2CC[C@H]3[C@@H](CCC[N@@H+]3C3CC3)C2)c1O ZINC000245867609 432866446 /nfs/dbraw/zinc/86/64/46/432866446.db2.gz QQMLAXWETUJOLO-YJBOKZPZSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1cccc(C[NH+]2CC[C@H]3[C@@H](CCC[N@H+]3C3CC3)C2)c1O ZINC000245867609 432866449 /nfs/dbraw/zinc/86/64/49/432866449.db2.gz QQMLAXWETUJOLO-YJBOKZPZSA-N 2 1 300.446 3.149 10 10 DGCEMP COc1cc(Cl)cc(C[N@@H+](C)CCCCCC[NH3+])c1O ZINC000710683510 660932670 /nfs/dbraw/zinc/93/26/70/660932670.db2.gz JHLMROXHWHJICI-UHFFFAOYSA-N 2 1 300.830 3.005 10 10 DGCEMP Cc1cccc(NC[C@@H]2CC[N@H+](Cc3cccc(C)c3O)C2)[nH+]1 ZINC000179989089 524679884 /nfs/dbraw/zinc/67/98/84/524679884.db2.gz JCCFNPVXTBMNBP-INIZCTEOSA-N 2 1 311.429 3.338 10 10 DGCEMP Cc1cccc(NC[C@@H]2CC[N@@H+](Cc3cccc(C)c3O)C2)[nH+]1 ZINC000179989089 524679890 /nfs/dbraw/zinc/67/98/90/524679890.db2.gz JCCFNPVXTBMNBP-INIZCTEOSA-N 2 1 311.429 3.338 10 10 DGCEMP CCN(CC)c1ccc(C[N@@H+](C)[C@@H]2CCN(C)[C@@H](C)C2)cc1 ZINC000245718249 662239073 /nfs/dbraw/zinc/23/90/73/662239073.db2.gz HMGFFUAQGIHZGW-QFBILLFUSA-N 2 1 303.494 3.447 10 10 DGCEMP CCN(CC)c1ccc(C[N@H+](C)[C@@H]2CC[NH+](C)[C@@H](C)C2)cc1 ZINC000245718249 662239075 /nfs/dbraw/zinc/23/90/75/662239075.db2.gz HMGFFUAQGIHZGW-QFBILLFUSA-N 2 1 303.494 3.447 10 10 DGCEMP CCN(CC)c1ccc(C[N@@H+](C)[C@@H]2CC[NH+](C)[C@@H](C)C2)cc1 ZINC000245718249 662239078 /nfs/dbraw/zinc/23/90/78/662239078.db2.gz HMGFFUAQGIHZGW-QFBILLFUSA-N 2 1 303.494 3.447 10 10 DGCEMP Cc1cccc(C[N@H+]2CC[C@@H]3[C@@H](CCC[NH+]3C3CC3)C2)c1O ZINC000245867603 432866719 /nfs/dbraw/zinc/86/67/19/432866719.db2.gz QQMLAXWETUJOLO-MAUKXSAKSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1cccc(C[NH+]2CC[C@@H]3[C@@H](CCC[N@@H+]3C3CC3)C2)c1O ZINC000245867603 432866721 /nfs/dbraw/zinc/86/67/21/432866721.db2.gz QQMLAXWETUJOLO-MAUKXSAKSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1cccc(C[NH+]2CC[C@@H]3[C@@H](CCC[N@H+]3C3CC3)C2)c1O ZINC000245867603 432866723 /nfs/dbraw/zinc/86/67/23/432866723.db2.gz QQMLAXWETUJOLO-MAUKXSAKSA-N 2 1 300.446 3.149 10 10 DGCEMP Cc1cccc(NC[C@H]2CC[N@@H+](Cc3ccc(N(C)C)cc3)C2)[nH+]1 ZINC000092813008 662336272 /nfs/dbraw/zinc/33/62/72/662336272.db2.gz KBWYBVGQGSWFGY-GOSISDBHSA-N 2 1 324.472 3.390 10 10 DGCEMP Cc1cccc(NC[C@H]2CC[N@H+](Cc3ccc(N(C)C)cc3)C2)[nH+]1 ZINC000092813008 662336274 /nfs/dbraw/zinc/33/62/74/662336274.db2.gz KBWYBVGQGSWFGY-GOSISDBHSA-N 2 1 324.472 3.390 10 10 DGCEMP c1cc(N2CCCCC2)ccc1C[NH2+]C[C@@H]1CC[N@H+](C2CC2)C1 ZINC000236673769 1202618738 /nfs/dbraw/zinc/61/87/38/1202618738.db2.gz CXWUMAODVHQFJF-SFHVURJKSA-N 2 1 313.489 3.251 10 10 DGCEMP Cc1cc(O)c(C[NH+]2CCC(Cc3[nH+]ccn3C)CC2)cc1C ZINC000121772294 431804586 /nfs/dbraw/zinc/80/45/86/431804586.db2.gz MGJZPYBOFCSMMQ-UHFFFAOYSA-N 2 1 313.445 3.197 10 10 DGCEMP Cc1[nH+]ccn1C[C@H](C)C[NH2+]Cc1cc(Cl)cc(C)c1O ZINC000182462494 527445312 /nfs/dbraw/zinc/44/53/12/527445312.db2.gz WOJOKIGCVVVCPE-LLVKDONJSA-N 2 1 307.825 3.285 10 10 DGCEMP Cc1ccc(O)c(C[N@@H+]2CC[C@@H](CNc3cccc(C)[nH+]3)C2)c1 ZINC000092813336 185343507 /nfs/dbraw/zinc/34/35/07/185343507.db2.gz CVFBACDGYRGMLB-INIZCTEOSA-N 2 1 311.429 3.338 10 10 DGCEMP Cc1ccc(O)c(C[N@H+]2CC[C@@H](CNc3cccc(C)[nH+]3)C2)c1 ZINC000092813336 185343508 /nfs/dbraw/zinc/34/35/08/185343508.db2.gz CVFBACDGYRGMLB-INIZCTEOSA-N 2 1 311.429 3.338 10 10 DGCEMP Cc1ccc(O)c(C[N@@H+]2CC[C@H](CNc3cccc(C)[nH+]3)C2)c1 ZINC000092813335 185343701 /nfs/dbraw/zinc/34/37/01/185343701.db2.gz CVFBACDGYRGMLB-MRXNPFEDSA-N 2 1 311.429 3.338 10 10 DGCEMP Cc1ccc(O)c(C[N@H+]2CC[C@H](CNc3cccc(C)[nH+]3)C2)c1 ZINC000092813335 185343702 /nfs/dbraw/zinc/34/37/02/185343702.db2.gz CVFBACDGYRGMLB-MRXNPFEDSA-N 2 1 311.429 3.338 10 10 DGCEMP c1cn2c([nH+]1)CC[C@@H](C[NH2+]Cc1ccc(N3CCCCC3)cc1)C2 ZINC000275394125 130315548 /nfs/dbraw/zinc/31/55/48/130315548.db2.gz CCVFKPNLXGSYJZ-SFHVURJKSA-N 2 1 324.472 3.226 10 10 DGCEMP Cc1cccc(N2CCC([NH2+][C@H](C)c3ccccc3O)CC2)[nH+]1 ZINC000183518016 228374389 /nfs/dbraw/zinc/37/43/89/228374389.db2.gz JXHDCIQBRTVJHA-OAHLLOKOSA-N 2 1 311.429 3.415 10 10 DGCEMP Cc1cccc(NC[C@H]2CC[N@H+](Cc3cccc(C)c3O)C2)[nH+]1 ZINC000179989074 524682120 /nfs/dbraw/zinc/68/21/20/524682120.db2.gz JCCFNPVXTBMNBP-MRXNPFEDSA-N 2 1 311.429 3.338 10 10 DGCEMP Cc1cccc(NC[C@H]2CC[N@@H+](Cc3cccc(C)c3O)C2)[nH+]1 ZINC000179989074 524682133 /nfs/dbraw/zinc/68/21/33/524682133.db2.gz JCCFNPVXTBMNBP-MRXNPFEDSA-N 2 1 311.429 3.338 10 10 DGCEMP c1cc(N2CCCCC2)ccc1C[NH2+][C@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000393443738 1197719054 /nfs/dbraw/zinc/71/90/54/1197719054.db2.gz ZYZPXCLEBASQDT-ICSRJNTNSA-N 2 1 313.489 3.393 10 10 DGCEMP