smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nnc([C@@H]2CCC[N@@H+](Cc3ccccc3OCCN3CCOCC3)C2)[nH]1 ZINC000217788002 570321678 /nfs/dbraw/zinc/32/16/78/570321678.db2.gz LSMRBCHHEJCLJS-LJQANCHMSA-N 1 1 385.512 2.204 50 70 GEIAMO Cc1n[nH]c([C@@H]2CCC[N@H+](Cc3ccccc3OCCN3CCOCC3)C2)n1 ZINC000217788002 570321681 /nfs/dbraw/zinc/32/16/81/570321681.db2.gz LSMRBCHHEJCLJS-LJQANCHMSA-N 1 1 385.512 2.204 50 70 GEIAMO Cc1n[nH]c([C@@H]2CCC[N@@H+](Cc3ccccc3OCCN3CCOCC3)C2)n1 ZINC000217788002 570321685 /nfs/dbraw/zinc/32/16/85/570321685.db2.gz LSMRBCHHEJCLJS-LJQANCHMSA-N 1 1 385.512 2.204 50 70 GEIAMO Cc1nc([C@@H]2CCC[N@H+](Cc3ccccc3OCCN3CCOCC3)C2)n[nH]1 ZINC000217788002 570321687 /nfs/dbraw/zinc/32/16/87/570321687.db2.gz LSMRBCHHEJCLJS-LJQANCHMSA-N 1 1 385.512 2.204 50 70 GEIAMO Cc1nc([C@@H]2CCC[N@@H+](Cc3ccccc3OCCN3CCOCC3)C2)n[nH]1 ZINC000217788002 570321689 /nfs/dbraw/zinc/32/16/89/570321689.db2.gz LSMRBCHHEJCLJS-LJQANCHMSA-N 1 1 385.512 2.204 50 70 GEIAMO Cc1nnc([C@H]2CCC[N@@H+](Cc3ccccc3OCCN3CCOCC3)C2)[nH]1 ZINC000217788080 570321754 /nfs/dbraw/zinc/32/17/54/570321754.db2.gz LSMRBCHHEJCLJS-IBGZPJMESA-N 1 1 385.512 2.204 50 70 GEIAMO Cc1n[nH]c([C@H]2CCC[N@H+](Cc3ccccc3OCCN3CCOCC3)C2)n1 ZINC000217788080 570321756 /nfs/dbraw/zinc/32/17/56/570321756.db2.gz LSMRBCHHEJCLJS-IBGZPJMESA-N 1 1 385.512 2.204 50 70 GEIAMO Cc1n[nH]c([C@H]2CCC[N@@H+](Cc3ccccc3OCCN3CCOCC3)C2)n1 ZINC000217788080 570321758 /nfs/dbraw/zinc/32/17/58/570321758.db2.gz LSMRBCHHEJCLJS-IBGZPJMESA-N 1 1 385.512 2.204 50 70 GEIAMO Cc1nc([C@H]2CCC[N@H+](Cc3ccccc3OCCN3CCOCC3)C2)n[nH]1 ZINC000217788080 570321760 /nfs/dbraw/zinc/32/17/60/570321760.db2.gz LSMRBCHHEJCLJS-IBGZPJMESA-N 1 1 385.512 2.204 50 70 GEIAMO Cc1nc([C@H]2CCC[N@@H+](Cc3ccccc3OCCN3CCOCC3)C2)n[nH]1 ZINC000217788080 570321762 /nfs/dbraw/zinc/32/17/62/570321762.db2.gz LSMRBCHHEJCLJS-IBGZPJMESA-N 1 1 385.512 2.204 50 70 GEIAMO O=C1Nc2ccccc2[C@@]12[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000217723436 570371578 /nfs/dbraw/zinc/37/15/78/570371578.db2.gz NPVGNYPQZCUENW-KCXPTXFHSA-N 1 1 391.402 2.257 50 70 GEIAMO CN(C)C[C@H](O)c1cc2n(n1)CCCN(C1CC[NH+](C3CCCC3)CC1)C2 ZINC000218347379 570332214 /nfs/dbraw/zinc/33/22/14/570332214.db2.gz JZOSXGJERWYTST-NRFANRHFSA-N 1 1 375.561 2.091 50 70 GEIAMO CC[N@@H+]1CCCN(Cc2ccccc2OC[C@@H](O)CN2CCSCC2)CC1 ZINC000217492073 570317126 /nfs/dbraw/zinc/31/71/26/570317126.db2.gz XCKZTTMFKSVJQH-FQEVSTJZSA-N 1 1 393.597 2.003 50 70 GEIAMO CC[N@H+]1CCCN(Cc2ccccc2OC[C@@H](O)CN2CCSCC2)CC1 ZINC000217492073 570317129 /nfs/dbraw/zinc/31/71/29/570317129.db2.gz XCKZTTMFKSVJQH-FQEVSTJZSA-N 1 1 393.597 2.003 50 70 GEIAMO O=c1cc(C[NH+]2CCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O ZINC000218457569 570334892 /nfs/dbraw/zinc/33/48/92/570334892.db2.gz YQTPROKQHYZGIN-UHFFFAOYSA-N 1 1 389.418 2.011 50 70 GEIAMO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn21 ZINC000218401801 570333731 /nfs/dbraw/zinc/33/37/31/570333731.db2.gz AARZGTQSDGFGFE-OALUTQOASA-N 1 1 377.444 2.234 50 70 GEIAMO CO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn21 ZINC000218401801 570333733 /nfs/dbraw/zinc/33/37/33/570333733.db2.gz AARZGTQSDGFGFE-OALUTQOASA-N 1 1 377.444 2.234 50 70 GEIAMO COc1ccccc1N1C[C@H](C(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)CC1=O ZINC000217688178 209184747 /nfs/dbraw/zinc/18/47/47/209184747.db2.gz RUTPNRQEZGCVJK-RCCFBDPRSA-N 1 1 385.508 2.429 50 70 GEIAMO O=C1Nc2ccccc2[C@]12[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000217723522 209184547 /nfs/dbraw/zinc/18/45/47/209184547.db2.gz NPVGNYPQZCUENW-FBAVSBLXSA-N 1 1 391.402 2.257 50 70 GEIAMO O=C(CCC[NH+]1CCOCC1)N[C@H](c1cnc2ccccc2c1)C1CC(O)C1 ZINC000218134025 570325955 /nfs/dbraw/zinc/32/59/55/570325955.db2.gz AWEJOVVQFTYGFM-FQVRHNBASA-N 1 1 383.492 2.275 50 70 GEIAMO O=C1Nc2ccccc2[C@@]12[C@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000217723250 209185314 /nfs/dbraw/zinc/18/53/14/209185314.db2.gz XIRZRIMQXCVAIQ-KCXPTXFHSA-N 1 1 391.402 2.257 50 70 GEIAMO CN(C)C[C@@H](O)c1cc2n(n1)CCCN(C1CC[NH+](C3CCCC3)CC1)C2 ZINC000218347290 570332127 /nfs/dbraw/zinc/33/21/27/570332127.db2.gz JZOSXGJERWYTST-OAQYLSRUSA-N 1 1 375.561 2.091 50 70 GEIAMO O=C1Nc2ccccc2[C@]12[C@H]1C(=O)N(c3cccc(F)c3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000217723352 212114010 /nfs/dbraw/zinc/11/40/10/212114010.db2.gz XIRZRIMQXCVAIQ-FBAVSBLXSA-N 1 1 391.402 2.257 50 70 GEIAMO O=C(CCC[NH+]1CCOCC1)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1 ZINC000218133949 570326075 /nfs/dbraw/zinc/32/60/75/570326075.db2.gz AWEJOVVQFTYGFM-RKOYOZNISA-N 1 1 383.492 2.275 50 70 GEIAMO OCCOc1ccc(C[N@@H+]2CCc3nc(-c4cccc(CO)c4)[nH]c3C2)cc1 ZINC000218329467 570331634 /nfs/dbraw/zinc/33/16/34/570331634.db2.gz KIWHHUJOFUDNNG-UHFFFAOYSA-N 1 1 379.460 2.498 50 70 GEIAMO OCCOc1ccc(C[N@H+]2CCc3nc(-c4cccc(CO)c4)[nH]c3C2)cc1 ZINC000218329467 570331637 /nfs/dbraw/zinc/33/16/37/570331637.db2.gz KIWHHUJOFUDNNG-UHFFFAOYSA-N 1 1 379.460 2.498 50 70 GEIAMO O=c1cc(C[NH+]2CCCCC2)oc(CN2CCN(Cc3cccnc3)CC2)c1O ZINC000218568456 570928580 /nfs/dbraw/zinc/92/85/80/570928580.db2.gz XOPONGQQCYWJCO-UHFFFAOYSA-N 1 1 398.507 2.044 50 70 GEIAMO CN(C)[C@H](C(=O)N1CCC2(CC1)C[N@@H+](C)CCCN2C)c1cccc(F)c1 ZINC000217198374 231030457 /nfs/dbraw/zinc/03/04/57/231030457.db2.gz CTGJFCKAINYOEZ-IBGZPJMESA-N 1 1 376.520 2.057 50 70 GEIAMO CN(C)[C@H](C(=O)N1CCC2(CC1)CN(C)CCC[N@@H+]2C)c1cccc(F)c1 ZINC000217198374 231030459 /nfs/dbraw/zinc/03/04/59/231030459.db2.gz CTGJFCKAINYOEZ-IBGZPJMESA-N 1 1 376.520 2.057 50 70 GEIAMO CN(C)[C@H](C(=O)N1CCC2(CC1)CN(C)CCC[N@H+]2C)c1cccc(F)c1 ZINC000217198374 231030460 /nfs/dbraw/zinc/03/04/60/231030460.db2.gz CTGJFCKAINYOEZ-IBGZPJMESA-N 1 1 376.520 2.057 50 70 GEIAMO COc1cccc(N2C[C@H](C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)CC2=O)c1 ZINC000217672699 212112638 /nfs/dbraw/zinc/11/26/38/212112638.db2.gz VCJAEHZANBYVDX-SQGPQFPESA-N 1 1 385.508 2.429 50 70 GEIAMO COCCCn1c(C)cc(C)c(C(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c1=O ZINC000218080399 212112331 /nfs/dbraw/zinc/11/23/31/212112331.db2.gz XMBXEMRDEDHINM-RBUKOAKNSA-N 1 1 389.540 2.496 50 70 GEIAMO