smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc(F)cc3)c(=N)n1CCC[NH+]1CCOCC1)c2=O ZINC000002428864 552117170 /nfs/dbraw/zinc/11/71/70/552117170.db2.gz NGYCNQZNUOCBNU-UHFFFAOYSA-N 1 1 504.566 2.228 50 5 KEBAMO Cc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCC[NH+]3CCOCC3)c2=N)cc1 ZINC000002449240 552122579 /nfs/dbraw/zinc/12/25/79/552122579.db2.gz HRWCGVRPGQIBRA-UHFFFAOYSA-N 1 1 500.603 2.398 50 5 KEBAMO COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCC[NH+]3CCOCC3)c2=N)cc1 ZINC000009209913 553220647 /nfs/dbraw/zinc/22/06/47/553220647.db2.gz DSGXRDCOIHRDKH-UHFFFAOYSA-N 1 1 530.629 2.140 50 5 KEBAMO COc1ccc(CNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCC[NH+]3CCOCC3)c2=N)cc1 ZINC000009281159 553233168 /nfs/dbraw/zinc/23/31/68/553233168.db2.gz YQVDVEXOFUJRPF-UHFFFAOYSA-N 1 1 516.602 2.098 50 5 KEBAMO N=c1c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1CCC[NH+]1CCOCC1 ZINC000013770601 553489391 /nfs/dbraw/zinc/48/93/91/553489391.db2.gz XKJQDOXQISHXKA-UHFFFAOYSA-N 1 1 506.994 2.434 50 5 KEBAMO Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCC[NH+]3CCOCC3)c(=O)n2c1 ZINC000015952803 553545625 /nfs/dbraw/zinc/54/56/25/553545625.db2.gz BKLVSFYXCBTTDM-UHFFFAOYSA-N 1 1 500.603 2.132 50 5 KEBAMO Cc1cccn2c1nc1c(cc(C(=O)NCCc3ccccc3)c(=N)n1CCC[NH+]1CCOCC1)c2=O ZINC000016729040 553575569 /nfs/dbraw/zinc/57/55/69/553575569.db2.gz XHXUUBMKRDNFRU-UHFFFAOYSA-N 1 1 500.603 2.132 50 5 KEBAMO COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](C)C[C@@H]43)C2=O)cc1OC ZINC000016956666 553584978 /nfs/dbraw/zinc/58/49/78/553584978.db2.gz PPILOSHPZOWMKC-GJZUVCINSA-N 1 1 523.546 2.436 50 5 KEBAMO COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](C)C[C@@H]43)C2=O)cc1OC ZINC000016956667 553584992 /nfs/dbraw/zinc/58/49/92/553584992.db2.gz PPILOSHPZOWMKC-ATIYNZHBSA-N 1 1 523.546 2.436 50 5 KEBAMO CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039504 553602168 /nfs/dbraw/zinc/60/21/68/553602168.db2.gz WSSCMLVSLGSICQ-GJZUVCINSA-N 1 1 521.530 2.045 50 5 KEBAMO CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039504 553602163 /nfs/dbraw/zinc/60/21/63/553602163.db2.gz WSSCMLVSLGSICQ-GJZUVCINSA-N 1 1 521.530 2.045 50 5 KEBAMO CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039506 553602145 /nfs/dbraw/zinc/60/21/45/553602145.db2.gz WSSCMLVSLGSICQ-ATIYNZHBSA-N 1 1 521.530 2.045 50 5 KEBAMO CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039506 553602142 /nfs/dbraw/zinc/60/21/42/553602142.db2.gz WSSCMLVSLGSICQ-ATIYNZHBSA-N 1 1 521.530 2.045 50 5 KEBAMO O=C1CN(CCC[NH+]2CCOCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000020411017 553646334 /nfs/dbraw/zinc/64/63/34/553646334.db2.gz GKDAGOFUSGVTRO-JYFHCDHNSA-N 1 1 503.559 2.483 50 5 biogenic KEBAMO O=C1CN(CCC[NH+]2CCOCC2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000020411019 553646358 /nfs/dbraw/zinc/64/63/58/553646358.db2.gz GKDAGOFUSGVTRO-OZXSUGGESA-N 1 1 503.559 2.483 50 5 biogenic KEBAMO CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020547737 553671418 /nfs/dbraw/zinc/67/14/18/553671418.db2.gz BYDLIMPCSBQXDK-GJZUVCINSA-N 1 1 521.530 2.044 50 5 KEBAMO CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020547737 553671415 /nfs/dbraw/zinc/67/14/15/553671415.db2.gz BYDLIMPCSBQXDK-GJZUVCINSA-N 1 1 521.530 2.044 50 5 KEBAMO CC(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020547739 553671472 /nfs/dbraw/zinc/67/14/72/553671472.db2.gz BYDLIMPCSBQXDK-ATIYNZHBSA-N 1 1 521.530 2.044 50 5 KEBAMO CC(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000020547739 553671471 /nfs/dbraw/zinc/67/14/71/553671471.db2.gz BYDLIMPCSBQXDK-ATIYNZHBSA-N 1 1 521.530 2.044 50 5 KEBAMO O=C1CN(CCC[NH+]2CCOCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000025076825 553792807 /nfs/dbraw/zinc/79/28/07/553792807.db2.gz GKDAGOFUSGVTRO-ZEQKJWHPSA-N 1 1 503.559 2.483 50 5 KEBAMO O=C1CN(CCC[NH+]2CCOCC2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000025076831 553792772 /nfs/dbraw/zinc/79/27/72/553792772.db2.gz GKDAGOFUSGVTRO-BVAGGSTKSA-N 1 1 503.559 2.483 50 5 KEBAMO O=C(NCCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000035894803 554091787 /nfs/dbraw/zinc/09/17/87/554091787.db2.gz DFYLXPJHAKSFCY-AHWVRZQESA-N 1 1 511.598 2.436 50 5 KEBAMO O=C(c1cccc([N+](=O)[O-])c1)N1CCCN(c2nc(C[NH+]3CCN(c4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926529 554099456 /nfs/dbraw/zinc/09/94/56/554099456.db2.gz AFFMNBLXVOTLGG-UHFFFAOYSA-N 1 1 517.590 2.353 50 5 KEBAMO COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](C)C[C@H]43)C2=O)cc1OC ZINC000036329566 554219820 /nfs/dbraw/zinc/21/98/20/554219820.db2.gz PPILOSHPZOWMKC-BKMJKUGQSA-N 1 1 523.546 2.436 50 5 KEBAMO Cc1ccc([N+](=O)[O-])cc1CN1CCN(CC(O)C[NH+]2CCN(Cc3cc([N+](=O)[O-])ccc3C)CC2)CC1 ZINC000096582023 553756435 /nfs/dbraw/zinc/75/64/35/553756435.db2.gz CBVIWIXWRYYMJL-UHFFFAOYSA-N 1 1 526.638 2.416 50 5 KEBAMO CCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956589 553839865 /nfs/dbraw/zinc/83/98/65/553839865.db2.gz NWQUHMBQFHWOCB-YIXXDRMTSA-N 1 1 535.557 2.435 50 5 KEBAMO CCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956589 553839859 /nfs/dbraw/zinc/83/98/59/553839859.db2.gz NWQUHMBQFHWOCB-YIXXDRMTSA-N 1 1 535.557 2.435 50 5 KEBAMO CCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956590 553839886 /nfs/dbraw/zinc/83/98/86/553839886.db2.gz NWQUHMBQFHWOCB-KCWPFWIISA-N 1 1 535.557 2.435 50 5 KEBAMO CCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956590 553839881 /nfs/dbraw/zinc/83/98/81/553839881.db2.gz NWQUHMBQFHWOCB-KCWPFWIISA-N 1 1 535.557 2.435 50 5 KEBAMO CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956593 553840106 /nfs/dbraw/zinc/84/01/06/553840106.db2.gz ONHOYVHVMSXBKI-AJTFRIOCSA-N 1 1 535.557 2.434 50 5 KEBAMO CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956593 553840103 /nfs/dbraw/zinc/84/01/03/553840103.db2.gz ONHOYVHVMSXBKI-AJTFRIOCSA-N 1 1 535.557 2.434 50 5 KEBAMO CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956594 553840071 /nfs/dbraw/zinc/84/00/71/553840071.db2.gz ONHOYVHVMSXBKI-AMGIVPHBSA-N 1 1 535.557 2.434 50 5 KEBAMO CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000097956594 553840069 /nfs/dbraw/zinc/84/00/69/553840069.db2.gz ONHOYVHVMSXBKI-AMGIVPHBSA-N 1 1 535.557 2.434 50 5 KEBAMO COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(CCC[NH+]3CCOCC3)c2=N)cc1OC ZINC000101345394 554737138 /nfs/dbraw/zinc/73/71/38/554737138.db2.gz WBCOHCNJXLPTBI-UHFFFAOYSA-N 1 1 560.655 2.149 50 5 KEBAMO O=C(NCCCN1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104920685 571387844 /nfs/dbraw/zinc/38/78/44/571387844.db2.gz DFYLXPJHAKSFCY-AOYPEHQESA-N 1 1 511.598 2.436 50 5 KEBAMO O=C(NCCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000104920686 571387709 /nfs/dbraw/zinc/38/77/09/571387709.db2.gz DFYLXPJHAKSFCY-AZGAKELHSA-N 1 1 511.598 2.436 50 5 KEBAMO O=C(NCCCN1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169678412 571555591 /nfs/dbraw/zinc/55/55/91/571555591.db2.gz DFYLXPJHAKSFCY-RSXGOPAZSA-N 1 1 511.598 2.436 50 5 KEBAMO CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229886979 572165176 /nfs/dbraw/zinc/16/51/76/572165176.db2.gz BYDLIMPCSBQXDK-NVQXNPDNSA-N 1 1 521.530 2.044 50 5 KEBAMO CC(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229886984 572165289 /nfs/dbraw/zinc/16/52/89/572165289.db2.gz BYDLIMPCSBQXDK-BKMJKUGQSA-N 1 1 521.530 2.044 50 5 KEBAMO CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229892891 572166005 /nfs/dbraw/zinc/16/60/05/572166005.db2.gz WSSCMLVSLGSICQ-NVQXNPDNSA-N 1 1 521.530 2.045 50 5 KEBAMO CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229892891 572166003 /nfs/dbraw/zinc/16/60/03/572166003.db2.gz WSSCMLVSLGSICQ-NVQXNPDNSA-N 1 1 521.530 2.045 50 5 KEBAMO CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229892898 572166159 /nfs/dbraw/zinc/16/61/59/572166159.db2.gz WSSCMLVSLGSICQ-BKMJKUGQSA-N 1 1 521.530 2.045 50 5 KEBAMO CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229892898 572166156 /nfs/dbraw/zinc/16/61/56/572166156.db2.gz WSSCMLVSLGSICQ-BKMJKUGQSA-N 1 1 521.530 2.045 50 5 KEBAMO