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]1[NH2+][C@H](C2CCCCC2)CC[C@@H]1[NH3+] 757208788 674027224 /nfs/dbraw/zinc/02/72/24/674027224.db2.gz DLASZBMEONVKQS-DLOVCJGASA-N 2 0 196.338 2.035 50 0 AEAARP C[C@@H]1[NH2+][C@@H](C2CCCCC2)CC[C@H]1[NH3+] 757208790 674027274 /nfs/dbraw/zinc/02/72/74/674027274.db2.gz DLASZBMEONVKQS-MVWJERBFSA-N 2 0 196.338 2.035 50 0 AEAARP C[C@H]1C[N@@H+](C(C)(C)C)CC[C@@H]1[NH+](C)C 4947573 573482044 /nfs/dbraw/zinc/48/20/44/573482044.db2.gz JSNCSHJZVZNBDE-QWRGUYRKSA-N 2 0 198.354 2.057 50 0 AEAARP C[C@@H]1C[N@@H+](C(C)(C)C)CC[C@@H]1[NH+](C)C 4947571 573483161 /nfs/dbraw/zinc/48/31/61/573483161.db2.gz JSNCSHJZVZNBDE-MNOVXSKESA-N 2 0 198.354 2.057 50 0 AEAARP C[C@@H]1[NH2+][C@H](C2CCCCC2)CC[C@H]1[NH3+] 757208794 582950797 /nfs/dbraw/zinc/95/07/97/582950797.db2.gz DLASZBMEONVKQS-WCQGTBRESA-N 2 0 196.338 2.035 50 0 AEAARP C[C@@H]1[NH2+][C@@H](C2CCCCC2)CC[C@@H]1[NH3+] 757208796 582951399 /nfs/dbraw/zinc/95/13/99/582951399.db2.gz DLASZBMEONVKQS-ZMLRMANQSA-N 2 0 196.338 2.035 50 0 AEAARP C[C@@H]1CC[C@@H]([NH3+])[C@H](C2CCCCC2)[NH2+]1 757211022 698086662 /nfs/dbraw/zinc/08/66/62/698086662.db2.gz IWUJLLAMDOEDFD-JLLWLGSASA-N 2 0 196.338 2.035 50 0 AEAARP C[C@@H]1CC[C@H]([NH3+])[C@H](C2CCCCC2)[NH2+]1 757211025 698086671 /nfs/dbraw/zinc/08/66/71/698086671.db2.gz IWUJLLAMDOEDFD-USWWRNFRSA-N 2 0 196.338 2.035 50 0 AEAARP C[C@@H]1CC[C@H]([NH3+])[C@@H](C2CCCCC2)[NH2+]1 757211021 698086715 /nfs/dbraw/zinc/08/67/15/698086715.db2.gz IWUJLLAMDOEDFD-ADEWGFFLSA-N 2 0 196.338 2.035 50 0 AEAARP C[C@@H]1CC[C@@H]([NH3+])[C@@H](C2CCCCC2)[NH2+]1 757211028 698086904 /nfs/dbraw/zinc/08/69/04/698086904.db2.gz IWUJLLAMDOEDFD-YUSALJHKSA-N 2 0 196.338 2.035 50 0 AEAARP C[NH+](C)C1CC(C)(C)[NH+](C)C(C)(C)C1 2539415 342975439 /nfs/dbraw/zinc/97/54/39/342975439.db2.gz VEBFUHQIQCLTJD-UHFFFAOYSA-N 2 0 198.354 2.199 50 0 AEAARP CCC[NH+](CCC)C[C@@H]1CCC[NH2+]C1 19486312 343056032 /nfs/dbraw/zinc/05/60/32/343056032.db2.gz IQEUIMXFUTWNLZ-GFCCVEGCSA-N 2 0 198.354 2.108 50 0 AEAARP CCC[NH+](CCC)C[C@H]1CCC[NH2+]C1 19486314 343056077 /nfs/dbraw/zinc/05/60/77/343056077.db2.gz IQEUIMXFUTWNLZ-LBPRGKRZSA-N 2 0 198.354 2.108 50 0 AEAARP CCCC[NH2+]CC[NH2+]C1CCCCC1 39712880 343214142 /nfs/dbraw/zinc/21/41/42/343214142.db2.gz FUDYXVRDAACWHW-UHFFFAOYSA-N 2 0 198.354 2.298 50 0 AEAARP CCCC[N@H+](C)CC[C@H]1CCC[NH2+]C1 42783350 343249502 /nfs/dbraw/zinc/24/95/02/343249502.db2.gz TZQQFZLFEALDJU-GFCCVEGCSA-N 2 0 198.354 2.108 50 0 AEAARP C[C@H]1CCC[C@@H](C)[N@@H+]1CCCCC[NH3+] 49580611 343276233 /nfs/dbraw/zinc/27/62/33/343276233.db2.gz SUKGAHDFSLAYEI-TXEJJXNPSA-N 2 0 198.354 2.378 50 0 AEAARP C1CCCC([NH2+]C2CC[NH2+]CC2)CC1 4312825 166088901 /nfs/dbraw/zinc/08/89/01/166088901.db2.gz WVWVYEJJBYWAOQ-UHFFFAOYSA-N 2 0 196.338 2.051 50 0 AEAARP C1CC[NH+](CC[C@@H]2CCCC[NH2+]2)CC1 68060 166091125 /nfs/dbraw/zinc/09/11/25/166091125.db2.gz SKMHPZXWMNAWGC-LBPRGKRZSA-N 2 0 196.338 2.005 50 0 in-vitro AEAARP C1CC[NH+](CC[C@H]2CCCC[NH2+]2)CC1 68058 166091771 /nfs/dbraw/zinc/09/17/71/166091771.db2.gz SKMHPZXWMNAWGC-GFCCVEGCSA-N 2 0 196.338 2.005 50 0 in-vitro AEAARP CC(C)(C)[NH2+]CCC[NH2+]C(C)(C)C 2557117 166365460 /nfs/dbraw/zinc/36/54/60/166365460.db2.gz NIMAFSFVBYEOTB-UHFFFAOYSA-N 2 0 186.343 2.153 50 0 in-vitro AEAARP CC(C)[NH+](CCCCC[NH3+])C(C)C 2563372 166513694 /nfs/dbraw/zinc/51/36/94/166513694.db2.gz CIFBCEXYFFKMEB-UHFFFAOYSA-N 2 0 186.343 2.234 50 0 in-vitro AEAARP CC(C)[PH+](CC[NH3+])C(C)C 43199408 166563163 /nfs/dbraw/zinc/56/31/63/166563163.db2.gz QUVUVMRUSAKOPB-UHFFFAOYSA-N 2 0 161.229 2.244 50 0 AEAARP CC[NH+](CC)C/C=C\C[NH+](CC)CC 4743875 167164118 /nfs/dbraw/zinc/16/41/18/167164118.db2.gz GTSWSDCAOQCBEH-KTKRTIGZSA-N 2 0 198.354 2.226 50 0 AEAARP CC[NH+](CC)CCC[NH2+]C1CCCC1 6651025 167165925 /nfs/dbraw/zinc/16/59/25/167165925.db2.gz KOVVWSCRCHWJPH-UHFFFAOYSA-N 2 0 198.354 2.251 50 0 AEAARP CC[NH+](CC)CCCC1CC[NH2+]CC1 50952261 167166897 /nfs/dbraw/zinc/16/68/97/167166897.db2.gz LDMFKPVKXQXQOR-UHFFFAOYSA-N 2 0 198.354 2.108 50 0 in-vitro AEAARP CC[NH+](CC)CCC[NH+](CC)CC 2534759 167167365 /nfs/dbraw/zinc/16/73/65/167167365.db2.gz RCZLVPFECJNLMZ-UHFFFAOYSA-N 2 0 186.343 2.060 50 0 AEAARP C[PH+](C)C[PH+](C)C 2522709 168289630 /nfs/dbraw/zinc/28/96/30/168289630.db2.gz MRNJHNUEBDGNEL-UHFFFAOYSA-N 2 0 136.115 2.427 50 0 AEAARP C[PH+](C)CC[PH+](C)C 59447694 168290163 /nfs/dbraw/zinc/29/01/63/168290163.db2.gz ZKWQSBFSGZJNFP-UHFFFAOYSA-N 2 0 150.142 2.469 50 0 in-vitro AEAARP C[C@H]1CCC[C@H](C)[NH+]1CCCCC[NH3+] 49580612 168612083 /nfs/dbraw/zinc/61/20/83/168612083.db2.gz SUKGAHDFSLAYEI-RYUDHWBXSA-N 2 0 198.354 2.378 50 0 AEAARP [NH3+]C1(C[NH+]2CCCCC2)CCCCC1 32445510 169169397 /nfs/dbraw/zinc/16/93/97/169169397.db2.gz SLKVNNFZDPSITH-UHFFFAOYSA-N 2 0 196.338 2.134 50 0 in-vitro AEAARP [NH3+]C1CCC([NH+]2CCCCCC2)CC1 55144221 169172169 /nfs/dbraw/zinc/17/21/69/169172169.db2.gz DFNBBVSDYNTQTB-UHFFFAOYSA-N 2 0 196.338 2.132 50 0 AEAARP [NH3+]CCCCCCCCCCC[NH3+] 1689803 169180317 /nfs/dbraw/zinc/18/03/17/169180317.db2.gz KLNPWTHGTVSSEU-UHFFFAOYSA-N 2 0 186.343 2.415 50 0 in-vitro AEAARP [NH3+]CCCCCCCCCC[NH3+] 1706212 169181529 /nfs/dbraw/zinc/18/15/29/169181529.db2.gz YQLZOAVZWJBZSY-UHFFFAOYSA-N 2 0 172.316 2.025 50 0 in-vitro AEAARP [NH3+]CC[C@@H]1CCCC[N@@H+]1C1CCCC1 22014060 169192741 /nfs/dbraw/zinc/19/27/41/169192741.db2.gz LSNNKIICNWTISK-LBPRGKRZSA-N 2 0 196.338 2.132 50 0 AEAARP [NH3+]CC[C@H]1CCCC[N@@H+]1C1CCCC1 12343487 169195197 /nfs/dbraw/zinc/19/51/97/169195197.db2.gz LSNNKIICNWTISK-GFCCVEGCSA-N 2 0 196.338 2.132 50 0 AEAARP [NH3+]Cc1ccc(Nc2cc[nH+]cc2)cc1 82638465 169223494 /nfs/dbraw/zinc/22/34/94/169223494.db2.gz RSKLQAKKLSQDJI-UHFFFAOYSA-N 2 0 199.257 2.284 50 0 AEAARP [NH3+][C@H]1CC[C@H]([NH+]2CCCCCC2)CC1 242463603 169255747 /nfs/dbraw/zinc/25/57/47/169255747.db2.gz DFNBBVSDYNTQTB-HAQNSBGRSA-N 2 0 196.338 2.132 50 0 AEAARP [NH3+][C@H]1CC[C@H]([NH2+]CC2CCCC2)CC1 255190556 169256118 /nfs/dbraw/zinc/25/61/18/169256118.db2.gz XZBFHNBIRJYSKV-HAQNSBGRSA-N 2 0 196.338 2.036 50 0 AEAARP [NH3+][C@H]1CC[C@@H]([NH2+]C2CCCCC2)CC1 238689395 169276163 /nfs/dbraw/zinc/27/61/63/169276163.db2.gz SUIMPNRFEURFIJ-UMSPYCQHSA-N 2 0 196.338 2.179 50 0 AEAARP [NH3+]C1CC[NH+](C2CCCCCC2)CC1 4312889 171012287 /nfs/dbraw/zinc/01/22/87/171012287.db2.gz RKFJCZXYGHNXBR-UHFFFAOYSA-N 2 0 196.338 2.132 50 0 AEAARP CN1CCCC[C@@H]1[C@@H]1CCCCC[NH2+]1 39706221 171079601 /nfs/dbraw/zinc/07/96/01/171079601.db2.gz FOKUOISMVYSDEI-NWDGAFQWSA-N 2 0 196.338 2.003 50 0 in-vitro AEAARP CN1CCCC[C@H]1[C@@H]1CCCCC[NH2+]1 39706222 171079851 /nfs/dbraw/zinc/07/98/51/171079851.db2.gz FOKUOISMVYSDEI-RYUDHWBXSA-N 2 0 196.338 2.003 50 0 in-vitro AEAARP CCCc1nccn1-c1cc[nH+]cc1 65387222 171104076 /nfs/dbraw/zinc/10/40/76/171104076.db2.gz BZOTTYWURRJVPL-UHFFFAOYSA-N 2 0 187.246 2.220 50 0 AEAARP CCCC[NH+](CCCC)CCC[NH3+] 1693407 342959457 /nfs/dbraw/zinc/95/94/57/342959457.db2.gz KYCGURZGBKFEQB-UHFFFAOYSA-N 2 0 186.343 2.237 50 0 AEAARP C[NH2+]CCCCCC[NH+]1CCCCC1 2184741 342970939 /nfs/dbraw/zinc/97/09/39/342970939.db2.gz HTVUMRLCVTVARC-UHFFFAOYSA-N 2 0 198.354 2.252 50 0 AEAARP C[N@H+](CCCCC[NH3+])C1CCCCC1 4226782 342989095 /nfs/dbraw/zinc/98/90/95/342989095.db2.gz SWIHYJTVJWEJCY-UHFFFAOYSA-N 2 0 198.354 2.380 50 0 AEAARP C[NH+](C)CCC[NH2+]CC1CCCCC1 10435620 343022149 /nfs/dbraw/zinc/02/21/49/343022149.db2.gz XDQOFEVLEOMQTJ-UHFFFAOYSA-N 2 0 198.354 2.108 50 0 AEAARP CCC[NH+](CCC)CC1CC[NH2+]CC1 11953460 343027401 /nfs/dbraw/zinc/02/74/01/343027401.db2.gz UXEOZGXNVOLGPW-UHFFFAOYSA-N 2 0 198.354 2.108 50 0 AEAARP C[N@H+](C1CCCCC1)C1CC[NH2+]CC1 19437779 343055003 /nfs/dbraw/zinc/05/50/03/343055003.db2.gz HKZNMTVJBSCTBY-UHFFFAOYSA-N 2 0 196.338 2.003 50 0 AEAARP CCC[NH+](CCC)CCC[NH2+]CC 19736985 343059626 /nfs/dbraw/zinc/05/96/26/343059626.db2.gz GGXXYUZVXHQVKZ-UHFFFAOYSA-N 2 0 186.343 2.108 50 0 AEAARP CCCC[N@H+](C)CC[C@H]1CCCC[NH2+]1 26516786 343089678 /nfs/dbraw/zinc/08/96/78/343089678.db2.gz PSLHBKKHZKMUKL-GFCCVEGCSA-N 2 0 198.354 2.251 50 0 AEAARP CCCC[N@H+](C)CC[C@@H]1CCCC[NH2+]1 26516784 343089739 /nfs/dbraw/zinc/08/97/39/343089739.db2.gz PSLHBKKHZKMUKL-LBPRGKRZSA-N 2 0 198.354 2.251 50 0 AEAARP CC[C@@H]1CCCC[N@@H+]1C1CC[NH2+]CC1 31992560 343095219 /nfs/dbraw/zinc/09/52/19/343095219.db2.gz WKZIMNAVEOJMLB-LLVKDONJSA-N 2 0 196.338 2.003 50 0 AEAARP CC[C@H]1CCCC[N@@H+]1C1CC[NH2+]CC1 31992562 343095395 /nfs/dbraw/zinc/09/53/95/343095395.db2.gz WKZIMNAVEOJMLB-NSHDSACASA-N 2 0 196.338 2.003 50 0 AEAARP CCCC[N@H+](C)CCC1CC[NH2+]CC1 34972493 343126637 /nfs/dbraw/zinc/12/66/37/343126637.db2.gz OHNUDOJFMVSBKE-UHFFFAOYSA-N 2 0 198.354 2.108 50 0 AEAARP CC(C)[N@H+](CCC[NH3+])C1CCCCC1 36883460 343152770 /nfs/dbraw/zinc/15/27/70/343152770.db2.gz FXAJCEWCRWAPGN-UHFFFAOYSA-N 2 0 198.354 2.378 50 0 AEAARP C[NH2+]C1(C[NH+]2CCCC2)CCCCC1 38202335 343185425 /nfs/dbraw/zinc/18/54/25/343185425.db2.gz PLNXZYFWDLFUPA-UHFFFAOYSA-N 2 0 196.338 2.005 50 0 in-vitro AEAARP CC[C@H](C)[NH2+]CC[NH2+]C1CCCCC1 39712263 343214092 /nfs/dbraw/zinc/21/40/92/343214092.db2.gz NVZOBRQHIZYAPZ-NSHDSACASA-N 2 0 198.354 2.297 50 0 AEAARP CCCC[N@H+](C)CC[C@@H]1CCC[NH2+]C1 42783349 343249264 /nfs/dbraw/zinc/24/92/64/343249264.db2.gz TZQQFZLFEALDJU-LBPRGKRZSA-N 2 0 198.354 2.108 50 0 AEAARP CC1([NH3+])CC[NH+](C2CCCCC2)CC1 104456427 343731517 /nfs/dbraw/zinc/73/15/17/343731517.db2.gz WCAJJBYVMDMDSJ-UHFFFAOYSA-N 2 0 196.338 2.132 50 0 AEAARP CC[C@H]1CCCCN1C[C@H]1CCC[NH2+]1 227648401 344541679 /nfs/dbraw/zinc/54/16/79/344541679.db2.gz FCJGOADSNIRJKH-NEPJUHHUSA-N 2 0 196.338 2.003 50 0 AEAARP CC[C@@H]1CCCCN1C[C@H]1CCC[NH2+]1 227648398 344541828 /nfs/dbraw/zinc/54/18/28/344541828.db2.gz FCJGOADSNIRJKH-VXGBXAGGSA-N 2 0 196.338 2.003 50 0 AEAARP CC[C@@H](C)[NH2+]CC[NH2+]C1CCCCC1 39712262 351503999 /nfs/dbraw/zinc/50/39/99/351503999.db2.gz NVZOBRQHIZYAPZ-LLVKDONJSA-N 2 0 198.354 2.297 50 0 AEAARP C[C@@H]1CCC[C@@H](C)[NH+]1CCCCC[NH3+] 49580613 351547564 /nfs/dbraw/zinc/54/75/64/351547564.db2.gz SUKGAHDFSLAYEI-VXGBXAGGSA-N 2 0 198.354 2.378 50 0 AEAARP CCC(CC)[NH2+][C@H]1CC[C@H]([NH3+])CC1 255188947 351847666 /nfs/dbraw/zinc/84/76/66/351847666.db2.gz MTFVTWHEFHWXFF-HOMQSWHASA-N 2 0 184.327 2.035 50 0 AEAARP CCC1([NH+]2CCCCC2)CC[NH2+]CC1 536952080 352190936 /nfs/dbraw/zinc/19/09/36/352190936.db2.gz AOPASXADLVRJFU-UHFFFAOYSA-N 2 0 196.338 2.005 50 0 AEAARP