smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000009016140 554866336 /nfs/dbraw/zinc/86/63/36/554866336.db2.gz RQHRUNVIBHBZCX-GSTLAZBSSA-N 0 3 482.511 4.397 40 10 JICBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(Cl)ccc1O ZINC000223260506 569905267 /nfs/dbraw/zinc/90/52/67/569905267.db2.gz IGHZKDDYXUTQHX-PKTZIBPZSA-N 0 3 470.042 4.382 40 10 JICBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(Cl)ccc1O ZINC000223260452 569905252 /nfs/dbraw/zinc/90/52/52/569905252.db2.gz IGHZKDDYXUTQHX-DHIUTWEWSA-N 0 3 470.042 4.382 40 10 JICBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(Cl)ccc1O ZINC000223260561 569905263 /nfs/dbraw/zinc/90/52/63/569905263.db2.gz IGHZKDDYXUTQHX-XZOQPEGZSA-N 0 3 470.042 4.382 40 10 JICBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(OC)c4O)[C@H]3C2=O)cc1 ZINC000101083943 569781915 /nfs/dbraw/zinc/78/19/15/569781915.db2.gz GJVVOBSDBLTNQQ-CUYJMHBOSA-N 0 3 474.513 4.241 40 10 JICBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000102863217 569825216 /nfs/dbraw/zinc/82/52/16/569825216.db2.gz SCPFZMLSOGXVIX-XPWALMASSA-N 0 3 492.919 4.365 40 10 JICBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000102863217 569825217 /nfs/dbraw/zinc/82/52/17/569825217.db2.gz SCPFZMLSOGXVIX-XPWALMASSA-N 0 3 492.919 4.365 40 10 JICBHN COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(C(=O)c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000009016141 554866486 /nfs/dbraw/zinc/86/64/86/554866486.db2.gz RQHRUNVIBHBZCX-NANFOGFDSA-N 0 3 482.511 4.397 40 10 JICBHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1O ZINC000018144265 556293988 /nfs/dbraw/zinc/29/39/88/556293988.db2.gz ABBJGWSFAACZDO-FUDKSRODSA-N 0 3 464.905 4.414 40 10 JICBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000090443214 569720750 /nfs/dbraw/zinc/72/07/50/569720750.db2.gz SCPFZMLSOGXVIX-VJBWXMMDSA-N 0 3 492.919 4.365 40 10 JICBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102761679 569822181 /nfs/dbraw/zinc/82/21/81/569822181.db2.gz JKOBNXOZGUFQCX-DSITVLBTSA-N 0 3 452.466 4.302 40 10 JICBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000102761676 569822294 /nfs/dbraw/zinc/82/22/94/569822294.db2.gz JKOBNXOZGUFQCX-GVAUOCQISA-N 0 3 452.466 4.302 40 10 JICBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223270966 569905670 /nfs/dbraw/zinc/90/56/70/569905670.db2.gz ZBPOZDLMANEQKV-LOSJGSFVSA-N 0 3 462.667 4.089 40 10 JICBHN CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000017824582 556267792 /nfs/dbraw/zinc/26/77/92/556267792.db2.gz SCPFZMLSOGXVIX-VABKMULXSA-N 0 3 492.919 4.365 40 10 JICBHN COc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000100626314 569765836 /nfs/dbraw/zinc/76/58/36/569765836.db2.gz JZDDPAXVSIKVSU-VXNXHJTFSA-N 0 3 477.948 4.466 40 10 JICBHN COc1ccc(N2CCN(Cc3coc([O-])c(C[N@@H+]4C[C@]5(C)C[C@H]4CC(C)(C)C5)c3=O)CC2)cc1 ZINC000101363165 569794373 /nfs/dbraw/zinc/79/43/73/569794373.db2.gz ASEKFTANGAJBHW-SKCUWOTOSA-N 0 3 481.637 4.077 40 10 JICBHN COc1ccc(N2CCN(Cc3coc([O-])c(C[N@H+]4C[C@]5(C)C[C@H]4CC(C)(C)C5)c3=O)CC2)cc1 ZINC000101363165 569794375 /nfs/dbraw/zinc/79/43/75/569794375.db2.gz ASEKFTANGAJBHW-SKCUWOTOSA-N 0 3 481.637 4.077 40 10 JICBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1O ZINC000101050330 569780521 /nfs/dbraw/zinc/78/05/21/569780521.db2.gz ABBJGWSFAACZDO-GIWBLDEGSA-N 0 3 464.905 4.414 40 10 JICBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101144346 569784444 /nfs/dbraw/zinc/78/44/44/569784444.db2.gz NCMVZFVLJJQUDY-VJBWXMMDSA-N 0 3 492.919 4.365 40 10 JICBHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c1O ZINC000102744725 569819673 /nfs/dbraw/zinc/81/96/73/569819673.db2.gz JAIXRIXGWKMHOY-JAXLGGSGSA-N 0 3 495.329 4.214 40 10 JICBHN CCN(C(=O)c1c[nH]nc1[C@@H]1CCN(C(=O)c2ccccc2CN2CCCC2)C1)c1ccccc1 ZINC000257307757 570140674 /nfs/dbraw/zinc/14/06/74/570140674.db2.gz TTZLHAWUPHUSGD-JOCHJYFZSA-N 0 3 471.605 4.302 40 10 JICBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c1O ZINC000102744731 569819626 /nfs/dbraw/zinc/81/96/26/569819626.db2.gz JAIXRIXGWKMHOY-RZUBCFFCSA-N 0 3 495.329 4.214 40 10 JICBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(Cl)ccc1O ZINC000223260628 569905235 /nfs/dbraw/zinc/90/52/35/569905235.db2.gz IGHZKDDYXUTQHX-GOTSBHOMSA-N 0 3 470.042 4.382 40 10 JICBHN Cc1ccc(Nc2cc3c(n[n+]([O-])n3CCCN3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000012461670 525323056 /nfs/dbraw/zinc/32/30/56/525323056.db2.gz VUGDKRCMVSMJAG-UHFFFAOYSA-N 0 3 495.583 4.373 40 10 JICBHN COc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000006144454 554510306 /nfs/dbraw/zinc/51/03/06/554510306.db2.gz JZDDPAXVSIKVSU-SGNDLWITSA-N 0 3 477.948 4.466 40 10 JICBHN COc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000100626315 569765839 /nfs/dbraw/zinc/76/58/39/569765839.db2.gz JZDDPAXVSIKVSU-HJOGWXRNSA-N 0 3 477.948 4.466 40 10 JICBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(OC)c4O)[C@@H]3C2=O)cc1 ZINC000101083951 569781905 /nfs/dbraw/zinc/78/19/05/569781905.db2.gz GJVVOBSDBLTNQQ-ARNLJNQMSA-N 0 3 474.513 4.241 40 10 JICBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102752239 569821109 /nfs/dbraw/zinc/82/11/09/569821109.db2.gz NCMVZFVLJJQUDY-XPWALMASSA-N 0 3 492.919 4.365 40 10 JICBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(OC)c4O)[C@@H]3C2=O)cc1 ZINC000013750428 555609316 /nfs/dbraw/zinc/60/93/16/555609316.db2.gz GJVVOBSDBLTNQQ-LSQMVHIFSA-N 0 3 474.513 4.241 40 10 JICBHN CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000137538586 569864996 /nfs/dbraw/zinc/86/49/96/569864996.db2.gz SCPFZMLSOGXVIX-RJGXRXQPSA-N 0 3 492.919 4.365 40 10 JICBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000101114832 569783438 /nfs/dbraw/zinc/78/34/38/569783438.db2.gz JAIXRIXGWKMHOY-URVUXULASA-N 0 3 495.329 4.214 40 10 JICBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c1O ZINC000101114832 569783439 /nfs/dbraw/zinc/78/34/39/569783439.db2.gz JAIXRIXGWKMHOY-URVUXULASA-N 0 3 495.329 4.214 40 10 JICBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223270857 569905578 /nfs/dbraw/zinc/90/55/78/569905578.db2.gz ZBPOZDLMANEQKV-JWQCQUIFSA-N 0 3 462.667 4.089 40 10 JICBHN COc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000006144453 554510282 /nfs/dbraw/zinc/51/02/82/554510282.db2.gz JZDDPAXVSIKVSU-SMIHKQSGSA-N 0 3 477.948 4.466 40 10 JICBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223270906 569905636 /nfs/dbraw/zinc/90/56/36/569905636.db2.gz ZBPOZDLMANEQKV-RPBOFIJWSA-N 0 3 462.667 4.089 40 10 JICBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(OC)c4O)[C@H]3C2=O)cc1 ZINC000035828535 569712761 /nfs/dbraw/zinc/71/27/61/569712761.db2.gz GJVVOBSDBLTNQQ-OYRHQHFDSA-N 0 3 474.513 4.241 40 10 JICBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000102761680 569822373 /nfs/dbraw/zinc/82/23/73/569822373.db2.gz JKOBNXOZGUFQCX-SDHOMARFSA-N 0 3 452.466 4.302 40 10 JICBHN COc1ccc(N2CCN(Cc3coc([O-])c(C[N@@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c3=O)CC2)cc1 ZINC000101363164 569794320 /nfs/dbraw/zinc/79/43/20/569794320.db2.gz ASEKFTANGAJBHW-DWACAAAGSA-N 0 3 481.637 4.077 40 10 JICBHN COc1ccc(N2CCN(Cc3coc([O-])c(C[N@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c3=O)CC2)cc1 ZINC000101363164 569794322 /nfs/dbraw/zinc/79/43/22/569794322.db2.gz ASEKFTANGAJBHW-DWACAAAGSA-N 0 3 481.637 4.077 40 10 JICBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000102761675 569822211 /nfs/dbraw/zinc/82/22/11/569822211.db2.gz JKOBNXOZGUFQCX-SDHSZQHLSA-N 0 3 452.466 4.302 40 10 JICBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(N(C)C)cc1 ZINC000223271013 569905660 /nfs/dbraw/zinc/90/56/60/569905660.db2.gz ZBPOZDLMANEQKV-DQEYMECFSA-N 0 3 462.667 4.089 40 10 JICBHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c1O ZINC000018189549 556300566 /nfs/dbraw/zinc/30/05/66/556300566.db2.gz JAIXRIXGWKMHOY-ONTIZHBOSA-N 0 3 495.329 4.214 40 10 JICBHN CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018208968 556309966 /nfs/dbraw/zinc/30/99/66/556309966.db2.gz NCMVZFVLJJQUDY-VABKMULXSA-N 0 3 492.919 4.365 40 10 JICBHN CCN(C(=O)c1c[nH]nc1[C@H]1CCN(C(=O)c2ccccc2CN2CCCC2)C1)c1ccccc1 ZINC000257307758 570140720 /nfs/dbraw/zinc/14/07/20/570140720.db2.gz TTZLHAWUPHUSGD-QFIPXVFZSA-N 0 3 471.605 4.302 40 10 JICBHN COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(C(=O)c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000009016143 554866390 /nfs/dbraw/zinc/86/63/90/554866390.db2.gz RQHRUNVIBHBZCX-DAMQTCOWSA-N 0 3 482.511 4.397 40 10 JICBHN CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102752234 569820965 /nfs/dbraw/zinc/82/09/65/569820965.db2.gz NCMVZFVLJJQUDY-RJGXRXQPSA-N 0 3 492.919 4.365 40 10 JICBHN CN(C)c1ccc(CN[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)cc1 ZINC000003841822 194363823 /nfs/dbraw/zinc/36/38/23/194363823.db2.gz SYUWSMNNOZFIGM-FICKONGGSA-N 0 3 489.572 4.418 40 10 biogenic,in-vitro JICBHN COc1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000100723735 569767962 /nfs/dbraw/zinc/76/79/62/569767962.db2.gz IORQHUCVSKRCCL-SDHOMARFSA-N 0 3 457.530 4.121 40 10 JICBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1O ZINC000102730211 569818126 /nfs/dbraw/zinc/81/81/26/569818126.db2.gz ABBJGWSFAACZDO-FUPPJEDESA-N 0 3 464.905 4.414 40 10 JICBHN