smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)COc1cccc(C[N@H+]2CCCN(c3ccc4c(c3)OCCO4)CC2)c1 ZINC000012143998 204375094 /nfs/dbraw/zinc/37/50/94/204375094.db2.gz UYCABYDKQZGLLY-UHFFFAOYSA-N 1 1 397.475 2.034 40 10 GECBMO CN(CCO)c1ccc(C[N@H+]2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)cc1 ZINC000072339858 205327181 /nfs/dbraw/zinc/32/71/81/205327181.db2.gz BBCVSVDHSHGHPD-UHFFFAOYSA-N 1 1 391.475 2.231 40 10 GECBMO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4CCCC[C@H]4C)nc3C2)c(O)c1 ZINC000072347322 136168821 /nfs/dbraw/zinc/16/88/21/136168821.db2.gz MTAZUVVUWSZFOG-CQSZACIVSA-N 1 1 384.480 2.421 40 10 GECBMO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4CCCC[C@H]4C)nc3C2)c(O)c1 ZINC000072347322 136168822 /nfs/dbraw/zinc/16/88/22/136168822.db2.gz MTAZUVVUWSZFOG-CQSZACIVSA-N 1 1 384.480 2.421 40 10 GECBMO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NN1CC[NH+](C)CC1 ZINC000112122083 528065321 /nfs/dbraw/zinc/06/53/21/528065321.db2.gz QJWBNTQNOCIOEV-JXAWBTAJSA-N 1 1 386.456 2.124 40 10 GECBMO CCN(CC)c1ccc(C[N@@H+]2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)cc1 ZINC000012145288 204375291 /nfs/dbraw/zinc/37/52/91/204375291.db2.gz SVXVSXUTBHAKME-UHFFFAOYSA-N 1 1 397.523 2.011 40 10 GECBMO CCN(CC)c1ccc(C[N@H+]2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)cc1 ZINC000012145288 204375293 /nfs/dbraw/zinc/37/52/93/204375293.db2.gz SVXVSXUTBHAKME-UHFFFAOYSA-N 1 1 397.523 2.011 40 10 GECBMO CN(C)c1ccc(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc1 ZINC000019584967 571015191 /nfs/dbraw/zinc/01/51/91/571015191.db2.gz ZLCPTHLWVDKUSN-GOSISDBHSA-N 1 1 397.523 2.052 40 10 GECBMO COc1cc(N2CCCC2)c(OC)cc1C[N@@H+]1CCc2nc(C)[nH]c(=O)c2C1 ZINC000019576540 207137496 /nfs/dbraw/zinc/13/74/96/207137496.db2.gz ILMXCGSKRKXOAX-UHFFFAOYSA-N 1 1 384.480 2.254 40 10 GECBMO COc1cc(N2CCCC2)c(OC)cc1C[N@H+]1CCc2nc(C)[nH]c(=O)c2C1 ZINC000019576540 207137501 /nfs/dbraw/zinc/13/75/01/207137501.db2.gz ILMXCGSKRKXOAX-UHFFFAOYSA-N 1 1 384.480 2.254 40 10 GECBMO Oc1ccccc1C[N@@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000015674992 560095149 /nfs/dbraw/zinc/09/51/49/560095149.db2.gz ZMKFSAZDJMQCIT-CABCVRRESA-N 1 1 381.388 2.479 40 10 biogenic,in-vitro GECBMO Oc1ccccc1C[N@H+]1C[C@H](O)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000015674992 560095150 /nfs/dbraw/zinc/09/51/50/560095150.db2.gz ZMKFSAZDJMQCIT-CABCVRRESA-N 1 1 381.388 2.479 40 10 biogenic,in-vitro GECBMO C[NH+]1CCN(C(=O)CN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)CC1 ZINC000020226858 207184052 /nfs/dbraw/zinc/18/40/52/207184052.db2.gz WDDMXSKAXQMVGT-FJGPGAONSA-N 1 1 387.530 2.218 40 10 GECBMO CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)N1CCOCC1 ZINC000005433628 560201932 /nfs/dbraw/zinc/20/19/32/560201932.db2.gz YRWAXGDJGNGPDA-IRXDYDNUSA-N 1 1 376.497 2.498 40 10 biogenic,in-vitro GECBMO COc1ccc(C[N@H+]2CCc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c3C2)c(O)c1 ZINC000072347477 136168891 /nfs/dbraw/zinc/16/88/91/136168891.db2.gz NSELWRAKBWRQKV-CQSZACIVSA-N 1 1 384.480 2.279 40 10 GECBMO COc1ccc(C[N@H+]2CCc3nc(N4CCC(C)CC4)[nH]c(=O)c3C2)c(O)c1 ZINC000012183084 570619990 /nfs/dbraw/zinc/61/99/90/570619990.db2.gz YNRZIUWOHFMEEW-UHFFFAOYSA-N 1 1 384.480 2.279 40 10 GECBMO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N(C)C)cc2)C3)C[C@H](C)O1 ZINC000072347251 136168752 /nfs/dbraw/zinc/16/87/52/136168752.db2.gz GMHBFNLJBSZFEF-HOTGVXAUSA-N 1 1 397.523 2.420 40 10 GECBMO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N(C)C)cc2)C3)C[C@H](C)O1 ZINC000072347251 136168753 /nfs/dbraw/zinc/16/87/53/136168753.db2.gz GMHBFNLJBSZFEF-HOTGVXAUSA-N 1 1 397.523 2.420 40 10 GECBMO COc1ccc(N2CCC(O)(C[N@H+]3CC[C@@H]4NC(=O)CCCC[C@H]43)CC2)cc1 ZINC000585283432 570251691 /nfs/dbraw/zinc/25/16/91/570251691.db2.gz OGZRGWMDKBNECM-VQTJNVASSA-N 1 1 387.524 2.160 40 10 GECBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N(C)C)cc2)C3)C[C@@H](C)O1 ZINC000019497589 210253728 /nfs/dbraw/zinc/25/37/28/210253728.db2.gz GMHBFNLJBSZFEF-HZPDHXFCSA-N 1 1 397.523 2.420 40 10 GECBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N(C)C)cc2)C3)C[C@@H](C)O1 ZINC000019497589 210253731 /nfs/dbraw/zinc/25/37/31/210253731.db2.gz GMHBFNLJBSZFEF-HZPDHXFCSA-N 1 1 397.523 2.420 40 10 GECBMO CN(C)CCNc1cccc2c1C(=O)c1cccc(NCC[NH+](C)C)c1C2=O ZINC000005140452 570897833 /nfs/dbraw/zinc/89/78/33/570897833.db2.gz DPKDBVSAHDKACA-UHFFFAOYSA-N 1 1 380.492 2.409 40 10 GECBMO COc1ccc(N2CCC[N@@H+](Cc3ccnc(N4CCOCC4)n3)CC2)cc1 ZINC000019556383 210261056 /nfs/dbraw/zinc/26/10/56/210261056.db2.gz TULARYJIECWMKB-UHFFFAOYSA-N 1 1 383.496 2.034 40 10 GECBMO C[NH+]1CCN(C(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1 ZINC000020265608 210325525 /nfs/dbraw/zinc/32/55/25/210325525.db2.gz ULLKBVNLODMSHG-UVTDQMKNSA-N 1 1 395.937 2.315 40 10 GECBMO CN(C)c1ccc(C[NH2+]C2(Cc3cc(C(=O)N4CCCCC4)on3)COC2)cc1 ZINC000067898493 210339231 /nfs/dbraw/zinc/33/92/31/210339231.db2.gz UUPJWTMUKIKVGQ-UHFFFAOYSA-N 1 1 398.507 2.468 40 10 biogenic,in-vitro GECBMO Oc1ccccc1CN1CC2(C1)C[N@@H+](Cc1ccccc1)C[C@@H]1COCCN12 ZINC000604381570 570352573 /nfs/dbraw/zinc/35/25/73/570352573.db2.gz HTHRBBWPWLQBDB-OAQYLSRUSA-N 1 1 379.504 2.163 40 10 biogenic,in-vitro GECBMO COCCC(=O)N1CCC(C[N@H+]2CCCN(c3ccc(OC)cc3)CC2)CC1 ZINC000072338549 211093312 /nfs/dbraw/zinc/09/33/12/211093312.db2.gz CKECZXOWBWILOT-UHFFFAOYSA-N 1 1 389.540 2.482 40 10 GECBMO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4CCCC[C@@H]4C)nc3C2)c(O)c1 ZINC000012182640 221163168 /nfs/dbraw/zinc/16/31/68/221163168.db2.gz MTAZUVVUWSZFOG-AWEZNQCLSA-N 1 1 384.480 2.421 40 10 GECBMO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4CCCC[C@@H]4C)nc3C2)c(O)c1 ZINC000012182640 221163171 /nfs/dbraw/zinc/16/31/71/221163171.db2.gz MTAZUVVUWSZFOG-AWEZNQCLSA-N 1 1 384.480 2.421 40 10 GECBMO Cc1cc(OCCOc2ccc(N)cc2)ccc1N1C(=N)NC(=[NH2+])NC1(C)C ZINC000017040572 210201509 /nfs/dbraw/zinc/20/15/09/210201509.db2.gz GCRYKUSDSIVNLW-UHFFFAOYSA-N 1 1 382.468 2.221 40 10 GECBMO COc1ccc(C[N@H+]2CCc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c3C2)c(O)c1 ZINC000072347478 136169044 /nfs/dbraw/zinc/16/90/44/136169044.db2.gz NSELWRAKBWRQKV-AWEZNQCLSA-N 1 1 384.480 2.279 40 10 GECBMO COCC(=O)N[C@H]1[C@H](c2ccccc2)[N@@H+](Cc2ccccc2O)CC[C@@]1(C)O ZINC000604383357 570353967 /nfs/dbraw/zinc/35/39/67/570353967.db2.gz ZZOZGSBZZJUFKT-FDFHNCONSA-N 1 1 384.476 2.221 40 10 biogenic,in-vitro GECBMO CC[NH+]1CCN(C(=O)c2ccc(/C=C3/SC(=S)N(C)C3=O)cc2)CC1 ZINC000004745905 570960328 /nfs/dbraw/zinc/96/03/28/570960328.db2.gz DGLIFXKDMHMADH-NTCAYCPXSA-N 1 1 375.519 2.295 40 10 GECBMO O=c1[nH]c(N2CCOCC2)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019334414 570975910 /nfs/dbraw/zinc/97/59/10/570975910.db2.gz NUOWYGUFYGDWJB-UHFFFAOYSA-N 1 1 395.507 2.177 40 10 GECBMO O=c1[nH]c(N2CCOCC2)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019334414 570975913 /nfs/dbraw/zinc/97/59/13/570975913.db2.gz NUOWYGUFYGDWJB-UHFFFAOYSA-N 1 1 395.507 2.177 40 10 GECBMO CN(C)c1ccc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cc1 ZINC000019584969 571015082 /nfs/dbraw/zinc/01/50/82/571015082.db2.gz ZLCPTHLWVDKUSN-SFHVURJKSA-N 1 1 397.523 2.052 40 10 GECBMO COc1ccc(N2CCC[N@H+](CC3CCN(CC(=O)N(C)C)CC3)CC2)cc1 ZINC000072338583 222229952 /nfs/dbraw/zinc/22/99/52/222229952.db2.gz FETHWLKCACORFR-UHFFFAOYSA-N 1 1 388.556 2.008 40 10 GECBMO COc1ccc(N2CCC[N@@H+](CC3CCN(CC(=O)N(C)C)CC3)CC2)cc1 ZINC000072338583 222229953 /nfs/dbraw/zinc/22/99/53/222229953.db2.gz FETHWLKCACORFR-UHFFFAOYSA-N 1 1 388.556 2.008 40 10 GECBMO C[C@@]1(CO)CN(Cc2ccccc2)C[C@@H]2C[N@@H+](Cc3ccccc3O)CCN21 ZINC000253403954 212135882 /nfs/dbraw/zinc/13/58/82/212135882.db2.gz QRZOFOHJTJQYQW-GMAHTHKFSA-N 1 1 381.520 2.145 40 10 biogenic,in-vitro GECBMO C[C@@]1(CO)C[N@H+](Cc2ccccc2)C[C@@H]2CN(Cc3ccccc3O)CCN21 ZINC000253403954 212135885 /nfs/dbraw/zinc/13/58/85/212135885.db2.gz QRZOFOHJTJQYQW-GMAHTHKFSA-N 1 1 381.520 2.145 40 10 biogenic,in-vitro GECBMO C[C@@]1(CO)C[N@@H+](Cc2ccccc2)C[C@@H]2CN(Cc3ccccc3O)CCN21 ZINC000253403954 212135887 /nfs/dbraw/zinc/13/58/87/212135887.db2.gz QRZOFOHJTJQYQW-GMAHTHKFSA-N 1 1 381.520 2.145 40 10 biogenic,in-vitro GECBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N(C)C)cc2)C3)C[C@H](C)O1 ZINC000019497590 570990563 /nfs/dbraw/zinc/99/05/63/570990563.db2.gz GMHBFNLJBSZFEF-IYBDPMFKSA-N 1 1 397.523 2.420 40 10 GECBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N(C)C)cc2)C3)C[C@H](C)O1 ZINC000019497590 570990564 /nfs/dbraw/zinc/99/05/64/570990564.db2.gz GMHBFNLJBSZFEF-IYBDPMFKSA-N 1 1 397.523 2.420 40 10 GECBMO Cc1ccc(O)c(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)c1 ZINC000019133453 221399747 /nfs/dbraw/zinc/39/97/47/221399747.db2.gz ZGOLKTFHLROXNY-INIZCTEOSA-N 1 1 384.480 2.000 40 10 GECBMO