smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161285971 538915298 /nfs/dbraw/zinc/91/52/98/538915298.db2.gz XUPYYWVRJTXPFE-UHFFFAOYSA-N 2 0 233.359 2.250 20 70 BEIDRP C[NH2+][C@@H]1CCN(C[C@@H]2CCCC[C@@H]2C)C1 ZINC000218450617 350094268 /nfs/dbraw/zinc/09/42/68/350094268.db2.gz YNWOKELNNHMNAQ-RWMBFGLXSA-N 2 0 210.365 2.106 20 70 BEIDRP [NH3+]CC1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000217483553 357907240 /nfs/dbraw/zinc/90/72/40/357907240.db2.gz YTPVVJXNAPIVTL-DAXSKMNVSA-N 2 0 230.355 2.371 20 70 BEIDRP C[C@@H]([NH3+])C[NH2+][C@@H](C)Cc1ccc(Cl)cc1 ZINC000218296412 411773400 /nfs/dbraw/zinc/77/34/00/411773400.db2.gz ABVMWXJPTFRJHL-ZJUUUORDSA-N 2 0 226.751 2.208 20 70 BEIDRP Cc1ccnc(N[C@@H]2CC[N@H+](C)[C@H](C)C2)c1 ZINC000161183984 323151135 /nfs/dbraw/zinc/15/11/35/323151135.db2.gz UIFIFYRFPFHOTL-VXGBXAGGSA-N 2 0 219.332 2.285 20 70 BEIDRP C[C@H]([NH3+])CC[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000216841178 345744146 /nfs/dbraw/zinc/74/41/46/345744146.db2.gz ILOLNDOSDJIRSM-FTPDJBBVSA-N 2 0 222.376 2.138 20 70 BEIDRP CC(C)=CC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161351301 538111595 /nfs/dbraw/zinc/11/15/95/538111595.db2.gz XHHKXEVLXHVNFI-UHFFFAOYSA-N 2 0 231.343 2.170 20 70 BEIDRP CC(C)CC[NH2+][C@@H]1C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000217915366 134250867 /nfs/dbraw/zinc/25/08/67/134250867.db2.gz ZFIXXZSHKWLXSS-RWMBFGLXSA-N 2 0 212.381 2.351 20 70 BEIDRP [NH3+]C[C@H]1CCC[N@H+](C/C=C\c2ccccc2)C1 ZINC000217542614 592125303 /nfs/dbraw/zinc/12/53/03/592125303.db2.gz DZPCSYAGAXXUTP-UFRMUOTOSA-N 2 0 230.355 2.371 20 70 BEIDRP CSCC[N@H+](C)CCC[NH+]1CCCCC1 ZINC000161415250 349441933 /nfs/dbraw/zinc/44/19/33/349441933.db2.gz QDCQBMOVBQOPLO-UHFFFAOYSA-N 2 0 230.421 2.157 20 70 BEIDRP CCOCC[N@H+](CC)CCC[NH+]1CCCCC1 ZINC000161015754 385065463 /nfs/dbraw/zinc/06/54/63/385065463.db2.gz DWOKZCXBMLJVEZ-UHFFFAOYSA-N 2 0 242.407 2.221 20 70 BEIDRP CC[C@H](C)N(C)CC[NH2+][C@@H](CC)C1CC1 ZINC000160143625 388047359 /nfs/dbraw/zinc/04/73/59/388047359.db2.gz IWXHHJDFPZQCJC-AAEUAGOBSA-N 2 0 212.381 2.495 20 70 BEIDRP CC(C)[C@H]([NH3+])C[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000216840477 345744406 /nfs/dbraw/zinc/74/44/06/345744406.db2.gz ZRRMHLIFGIZAHV-DUTNFGBUSA-N 2 0 236.403 2.384 20 70 BEIDRP CC[N@@H+]1CC[C@@H](NCc2ccc(C)nc2)[C@H](C)C1 ZINC000161278805 170011225 /nfs/dbraw/zinc/01/12/25/170011225.db2.gz JEIPPBRCHRQRJN-IUODEOHRSA-N 2 0 247.386 2.210 20 70 BEIDRP C[C@@H]1CCCC[C@@H]1C[N@@H+]1CC[C@@H](C[NH3+])C1 ZINC000218452743 592156252 /nfs/dbraw/zinc/15/62/52/592156252.db2.gz MUDOHBMQSDVBSE-FRRDWIJNSA-N 2 0 210.365 2.093 20 70 BEIDRP CCSCC[NH2+]CCC[NH+](CC)CC ZINC000159730012 411307706 /nfs/dbraw/zinc/30/77/06/411307706.db2.gz UWFPFCIWRRTYJR-UHFFFAOYSA-N 2 0 218.410 2.061 20 70 BEIDRP CC[C@@H](C)N(C)CC[NH2+][C@@H](CC)C1CC1 ZINC000160143497 388048424 /nfs/dbraw/zinc/04/84/24/388048424.db2.gz IWXHHJDFPZQCJC-YPMHNXCESA-N 2 0 212.381 2.495 20 70 BEIDRP CC[C@@H]([NH3+])C[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000216841056 487592934 /nfs/dbraw/zinc/59/29/34/487592934.db2.gz SWAOJIDSIKJKIQ-RVARXAPGSA-N 2 0 222.376 2.138 20 70 BEIDRP C[C@H]1CCC[N@@H+]1CCC[NH+]1CCCCC1 ZINC000161333693 384971264 /nfs/dbraw/zinc/97/12/64/384971264.db2.gz NOPMVSKXKJMOER-ZDUSSCGKSA-N 2 0 210.365 2.347 20 70 BEIDRP CC(C)[C@@H]([NH3+])C[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000216840509 345744264 /nfs/dbraw/zinc/74/42/64/345744264.db2.gz ZRRMHLIFGIZAHV-BPHCLYMKSA-N 2 0 236.403 2.384 20 70 BEIDRP C[C@H](Cc1ccccc1C(F)(F)F)[NH2+]CCN ZINC000218191427 345745190 /nfs/dbraw/zinc/74/51/90/345745190.db2.gz RPSZDDIOBRXYMF-SECBINFHSA-N 2 0 246.276 2.185 20 70 BEIDRP C[N@H+](CCC[NH+]1CCCCC1)CC1CC1 ZINC000160621351 384422086 /nfs/dbraw/zinc/42/20/86/384422086.db2.gz VTZJPFBTDGZQLX-UHFFFAOYSA-N 2 0 210.365 2.204 20 70 BEIDRP COC[C@@H]1CCC[N@@H+]1CCCCCCC[NH3+] ZINC000217170075 592100853 /nfs/dbraw/zinc/10/08/53/592100853.db2.gz CEUTVLFJNYZICO-ZDUSSCGKSA-N 2 0 228.380 2.006 20 70 BEIDRP C[N@H+](CCC[NH+]1CCCCC1)[C@H]1CCSC1 ZINC000161457686 349454136 /nfs/dbraw/zinc/45/41/36/349454136.db2.gz UDTGFQBGAXJUND-ZDUSSCGKSA-N 2 0 242.432 2.300 20 70 BEIDRP C[C@@H](Cc1ccccc1C(F)(F)F)[NH2+]CCN ZINC000218191352 345745167 /nfs/dbraw/zinc/74/51/67/345745167.db2.gz RPSZDDIOBRXYMF-VIFPVBQESA-N 2 0 246.276 2.185 20 70 BEIDRP CN1CCC[C@H](C[N@H+](C)C2CCCC2)C1 ZINC000161321118 349421348 /nfs/dbraw/zinc/42/13/48/349421348.db2.gz OWAMQNRFBQNQKB-LBPRGKRZSA-N 2 0 210.365 2.203 20 70 BEIDRP C[C@H](c1ccccc1)N1CCC[C@@H]([NH3+])C1 ZINC000217501429 134248923 /nfs/dbraw/zinc/24/89/23/134248923.db2.gz XMRFBZGJZDPMJZ-DGCLKSJQSA-N 2 0 204.317 2.171 20 70 BEIDRP C[C@@H](c1ccccc1)N1CCC[C@@H]([NH3+])C1 ZINC000217501348 134249075 /nfs/dbraw/zinc/24/90/75/134249075.db2.gz XMRFBZGJZDPMJZ-WCQYABFASA-N 2 0 204.317 2.171 20 70 BEIDRP C[C@H]([NH3+])C[NH2+][C@@H](C)Cc1ccc(Cl)cc1 ZINC000218296515 411773840 /nfs/dbraw/zinc/77/38/40/411773840.db2.gz ABVMWXJPTFRJHL-UWVGGRQHSA-N 2 0 226.751 2.208 20 70 BEIDRP C([NH2+][C@H]1CC[NH2+]C1)C12CC3CC(CC(C3)C1)C2 ZINC000217176665 592100644 /nfs/dbraw/zinc/10/06/44/592100644.db2.gz SYPIUXURCSOBRF-IHXHZNKUSA-N 2 0 234.387 2.154 20 70 BEIDRP CC[C@H]([NH3+])C[NH2+]C1C2CC3CC(C2)CC1C3 ZINC000216841029 487593103 /nfs/dbraw/zinc/59/31/03/487593103.db2.gz SWAOJIDSIKJKIQ-QBBLGZLKSA-N 2 0 222.376 2.138 20 70 BEIDRP C[C@H](Cc1ccc(Cl)cc1)[NH2+]C[C@H](C)[NH3+] ZINC000218296550 411772946 /nfs/dbraw/zinc/77/29/46/411772946.db2.gz ABVMWXJPTFRJHL-VHSXEESVSA-N 2 0 226.751 2.208 20 70 BEIDRP [NH3+]C[C@@H]1CCC[N@H+](C/C=C\c2ccccc2)C1 ZINC000217542523 592125352 /nfs/dbraw/zinc/12/53/52/592125352.db2.gz DZPCSYAGAXXUTP-UVCVVPOWSA-N 2 0 230.355 2.371 20 70 BEIDRP CCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161285574 538915262 /nfs/dbraw/zinc/91/52/62/538915262.db2.gz VXXWDAXACRJZSL-UHFFFAOYSA-N 2 0 219.332 2.004 20 70 BEIDRP CCCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000161285687 538915266 /nfs/dbraw/zinc/91/52/66/538915266.db2.gz JDVDDEMPNQVWQN-UHFFFAOYSA-N 2 0 233.359 2.394 20 70 BEIDRP C[C@@H]1CCCC[C@H]1C[N@@H+]1CC[C@@H](C[NH3+])C1 ZINC000218452901 136270219 /nfs/dbraw/zinc/27/02/19/136270219.db2.gz MUDOHBMQSDVBSE-AGIUHOORSA-N 2 0 210.365 2.093 20 70 BEIDRP C[C@@H]([NH2+]CCCC[NH+](C)C)c1cscn1 ZINC000161177600 384883697 /nfs/dbraw/zinc/88/36/97/384883697.db2.gz QKWWHFFKQZLTPH-SNVBAGLBSA-N 2 0 227.377 2.136 20 70 BEIDRP C[C@@H]([NH3+])C[NH2+][C@H](C)Cc1ccc(Cl)cc1 ZINC000218296449 411773484 /nfs/dbraw/zinc/77/34/84/411773484.db2.gz ABVMWXJPTFRJHL-NXEZZACHSA-N 2 0 226.751 2.208 20 70 BEIDRP CCC[NH2+]CC[NH2+]CC1CCC(C)CC1 ZINC000161342244 169259623 /nfs/dbraw/zinc/25/96/23/169259623.db2.gz YNDNZAPGGADCSB-UHFFFAOYSA-N 2 0 212.381 2.402 20 70 BEIDRP C[C@@H]1CCC[N@@H+]1CCC[NH+]1CCCCC1 ZINC000161333563 384967997 /nfs/dbraw/zinc/96/79/97/384967997.db2.gz NOPMVSKXKJMOER-CYBMUJFWSA-N 2 0 210.365 2.347 20 70 BEIDRP CC(C)CC[NH2+][C@@H]1C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000217915179 134250814 /nfs/dbraw/zinc/25/08/14/134250814.db2.gz ZFIXXZSHKWLXSS-YNEHKIRRSA-N 2 0 212.381 2.351 20 70 BEIDRP C[N@H+](CCC[NH+]1CCCCC1)[C@@H]1CCSC1 ZINC000161457536 349454091 /nfs/dbraw/zinc/45/40/91/349454091.db2.gz UDTGFQBGAXJUND-CYBMUJFWSA-N 2 0 242.432 2.300 20 70 BEIDRP C[C@H]([NH2+]CCCC[NH+](C)C)c1cscn1 ZINC000161177485 384883580 /nfs/dbraw/zinc/88/35/80/384883580.db2.gz QKWWHFFKQZLTPH-JTQLQIEISA-N 2 0 227.377 2.136 20 70 BEIDRP CCSCC[NH+]1CCC(CC[NH2+]C)CC1 ZINC000161301726 170631933 /nfs/dbraw/zinc/63/19/33/170631933.db2.gz SEWXGTSFLSNQBS-UHFFFAOYSA-N 2 0 230.421 2.061 20 70 BEIDRP C([NH2+][C@@H]1CC[NH2+]C1)C12CC3CC(CC(C3)C1)C2 ZINC000217176657 582822156 /nfs/dbraw/zinc/82/21/56/582822156.db2.gz SYPIUXURCSOBRF-WRHSUISWSA-N 2 0 234.387 2.154 20 70 BEIDRP