smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CNC2(CO)CC2)cc1 159645624 538032711 /nfs/dbraw/zinc/03/27/11/538032711.db2.gz MAFCDGOJJINAIJ-UHFFFAOYSA-N 0 3 191.274 1.610 10 70 ADIEHN Cc1ccsc1CNC1(CO)CC1 159653151 538032953 /nfs/dbraw/zinc/03/29/53/538032953.db2.gz QZDZWGXPZPRKHO-UHFFFAOYSA-N 0 3 197.303 1.671 10 70 ADIEHN Cc1ccccc1CNC1(CO)CC1 159650367 538034400 /nfs/dbraw/zinc/03/44/00/538034400.db2.gz BOMCCXMINPPRKW-UHFFFAOYSA-N 0 3 191.274 1.610 10 70 ADIEHN Cc1ncsc1CNC1(CO)CC1 159648727 538034919 /nfs/dbraw/zinc/03/49/19/538034919.db2.gz BHTCLCWNNCEYOT-UHFFFAOYSA-N 0 3 198.291 1.066 10 70 ADIEHN OCC1(NCc2ccc(F)cc2)CC1 159647305 538035388 /nfs/dbraw/zinc/03/53/88/538035388.db2.gz SWPJYYRSPROGDT-UHFFFAOYSA-N 0 3 195.237 1.440 10 70 ADIEHN Cc1ccc(CNC2(CO)CC2)s1 159647751 538036245 /nfs/dbraw/zinc/03/62/45/538036245.db2.gz FSRUPKYEDJHSKP-UHFFFAOYSA-N 0 3 197.303 1.671 10 70 ADIEHN OCC1(NCc2cccs2)CC1 159649811 538036764 /nfs/dbraw/zinc/03/67/64/538036764.db2.gz SNFXEKOEVVNBLV-UHFFFAOYSA-N 0 3 183.276 1.363 10 70 ADIEHN OCC1(NCc2cccc(O)c2)CC1 159645759 538036887 /nfs/dbraw/zinc/03/68/87/538036887.db2.gz CIHNWFLVGSZCSK-UHFFFAOYSA-N 0 3 193.246 1.007 10 70 ADIEHN CCn1nccc1CN[C@H]1C[C@@H]1C 160204623 538038492 /nfs/dbraw/zinc/03/84/92/538038492.db2.gz OXRVXTVIFNDZAU-WPRPVWTQSA-N 0 3 179.267 1.401 10 70 ADIEHN CCn1nccc1CN[C@@H]1C[C@H]1C 160204758 538038513 /nfs/dbraw/zinc/03/85/13/538038513.db2.gz OXRVXTVIFNDZAU-PSASIEDQSA-N 0 3 179.267 1.401 10 70 ADIEHN CCn1nccc1CN[C@H]1C[C@H]1C 160204893 538039732 /nfs/dbraw/zinc/03/97/32/538039732.db2.gz OXRVXTVIFNDZAU-SCZZXKLOSA-N 0 3 179.267 1.401 10 70 ADIEHN OCC1(NCc2ccsc2)CC1 159656649 538041081 /nfs/dbraw/zinc/04/10/81/538041081.db2.gz AYMKXCPBRMDLSM-UHFFFAOYSA-N 0 3 183.276 1.363 10 70 ADIEHN CCn1nccc1CN[C@@H]1C[C@@H]1C 160204518 538041168 /nfs/dbraw/zinc/04/11/68/538041168.db2.gz OXRVXTVIFNDZAU-WCBMZHEXSA-N 0 3 179.267 1.401 10 70 ADIEHN C[C@H](O)C(C)(C)NCc1ccsc1 160601094 538043692 /nfs/dbraw/zinc/04/36/92/538043692.db2.gz LXHMWGDVFLGRNG-QMMMGPOBSA-N 0 3 199.319 1.997 10 70 ADIEHN Cc1ccc(CNC(C)(C)[C@@H](C)O)o1 160608262 538043719 /nfs/dbraw/zinc/04/37/19/538043719.db2.gz RCNRXYAPSWXNGQ-SECBINFHSA-N 0 3 197.278 1.837 10 70 ADIEHN C[C@H](O)C(C)(C)NCc1ccco1 160623829 538043780 /nfs/dbraw/zinc/04/37/80/538043780.db2.gz ZAWHUNPBKOSKQW-QMMMGPOBSA-N 0 3 183.251 1.529 10 70 ADIEHN C[C@H](O)C(C)(C)NCc1ccncc1 160598768 538043877 /nfs/dbraw/zinc/04/38/77/538043877.db2.gz ZVDKCRQTHPYTAN-VIFPVBQESA-N 0 3 194.278 1.331 10 70 ADIEHN Cc1ccoc1CNC(C)(C)[C@H](C)O 160600180 538044152 /nfs/dbraw/zinc/04/41/52/538044152.db2.gz UYLLUDWBPRRHFG-VIFPVBQESA-N 0 3 197.278 1.837 10 70 ADIEHN C[C@H](O)C(C)(C)NCc1ccccn1 160616757 538044942 /nfs/dbraw/zinc/04/49/42/538044942.db2.gz WKHBCDZNHZLRKZ-VIFPVBQESA-N 0 3 194.278 1.331 10 70 ADIEHN C[C@@H](O)C(C)(C)NCc1ccncc1 160598902 538045019 /nfs/dbraw/zinc/04/50/19/538045019.db2.gz ZVDKCRQTHPYTAN-SECBINFHSA-N 0 3 194.278 1.331 10 70 ADIEHN Cc1ccc(CNC(C)(C)[C@H](C)O)o1 160608394 538045265 /nfs/dbraw/zinc/04/52/65/538045265.db2.gz RCNRXYAPSWXNGQ-VIFPVBQESA-N 0 3 197.278 1.837 10 70 ADIEHN C[C@@H](O)C(C)(C)NCc1cccnc1 160618474 538045316 /nfs/dbraw/zinc/04/53/16/538045316.db2.gz AASXLHUUTRWAKL-SECBINFHSA-N 0 3 194.278 1.331 10 70 ADIEHN C[C@@H](O)C(C)(C)NCc1ccco1 160623955 538045387 /nfs/dbraw/zinc/04/53/87/538045387.db2.gz ZAWHUNPBKOSKQW-MRVPVSSYSA-N 0 3 183.251 1.529 10 70 ADIEHN C[C@@H](O)C(C)(C)NCc1ccccn1 160616879 538045625 /nfs/dbraw/zinc/04/56/25/538045625.db2.gz WKHBCDZNHZLRKZ-SECBINFHSA-N 0 3 194.278 1.331 10 70 ADIEHN C[C@@H](O)C(C)(C)NCc1ccsc1 160601183 538045862 /nfs/dbraw/zinc/04/58/62/538045862.db2.gz LXHMWGDVFLGRNG-MRVPVSSYSA-N 0 3 199.319 1.997 10 70 ADIEHN Cc1ccoc1CNC(C)(C)[C@@H](C)O 160600058 538046658 /nfs/dbraw/zinc/04/66/58/538046658.db2.gz UYLLUDWBPRRHFG-SECBINFHSA-N 0 3 197.278 1.837 10 70 ADIEHN C[C@H](O)C(C)(C)NCc1cccnc1 160618338 538046729 /nfs/dbraw/zinc/04/67/29/538046729.db2.gz AASXLHUUTRWAKL-VIFPVBQESA-N 0 3 194.278 1.331 10 70 ADIEHN Cc1ccc(CN(C)C[C@H](C)CO)o1 160911925 538053299 /nfs/dbraw/zinc/05/32/99/538053299.db2.gz ZMSAQQXHQZPLJQ-VIFPVBQESA-N 0 3 197.278 1.648 10 70 ADIEHN C[C@@H](CO)CN(C)Cc1ccco1 160907838 538053782 /nfs/dbraw/zinc/05/37/82/538053782.db2.gz MSBOAPLIEKRUAN-SECBINFHSA-N 0 3 183.251 1.340 10 70 ADIEHN Cc1ccc(CN(C)C[C@@H](C)CO)o1 160911815 538054266 /nfs/dbraw/zinc/05/42/66/538054266.db2.gz ZMSAQQXHQZPLJQ-SECBINFHSA-N 0 3 197.278 1.648 10 70 ADIEHN C[C@H](CO)CN(C)Cc1ccsc1 160915468 538054363 /nfs/dbraw/zinc/05/43/63/538054363.db2.gz ZSBCVSZOSNCFMY-VIFPVBQESA-N 0 3 199.319 1.808 10 70 ADIEHN C[C@@H](CO)CN(C)Cc1ccoc1 160929963 538054762 /nfs/dbraw/zinc/05/47/62/538054762.db2.gz NAYRITIAYAPCFD-SECBINFHSA-N 0 3 183.251 1.340 10 70 ADIEHN C[C@@H](CO)CN(C)Cc1ccsc1 160915574 538055044 /nfs/dbraw/zinc/05/50/44/538055044.db2.gz ZSBCVSZOSNCFMY-SECBINFHSA-N 0 3 199.319 1.808 10 70 ADIEHN Cc1occc1CN(C)C[C@@H](C)CO 160930439 538055313 /nfs/dbraw/zinc/05/53/13/538055313.db2.gz DPPZHECKOMNPGW-SECBINFHSA-N 0 3 197.278 1.648 10 70 ADIEHN C[C@H](CO)CN(C)Cc1ccco1 160907748 538055694 /nfs/dbraw/zinc/05/56/94/538055694.db2.gz MSBOAPLIEKRUAN-VIFPVBQESA-N 0 3 183.251 1.340 10 70 ADIEHN C[C@H](CO)CN(C)Cc1cccs1 160911555 538055710 /nfs/dbraw/zinc/05/57/10/538055710.db2.gz SQIBGODLXSCHPN-VIFPVBQESA-N 0 3 199.319 1.808 10 70 ADIEHN C[C@H](CO)CN(C)Cc1ccoc1 160929839 538056165 /nfs/dbraw/zinc/05/61/65/538056165.db2.gz NAYRITIAYAPCFD-VIFPVBQESA-N 0 3 183.251 1.340 10 70 ADIEHN Cc1occc1CN(C)C[C@H](C)CO 160930575 538056436 /nfs/dbraw/zinc/05/64/36/538056436.db2.gz DPPZHECKOMNPGW-VIFPVBQESA-N 0 3 197.278 1.648 10 70 ADIEHN C[C@@H](CO)CN(C)Cc1cccs1 160911647 538056961 /nfs/dbraw/zinc/05/69/61/538056961.db2.gz SQIBGODLXSCHPN-SECBINFHSA-N 0 3 199.319 1.808 10 70 ADIEHN C/C=C\CN(C)C[C@H](C)C(=O)OC 217343182 573363218 /nfs/dbraw/zinc/36/32/18/573363218.db2.gz MRJFFXIQMAFZMQ-UDIARPCQSA-N 0 3 185.267 1.303 10 70 ADIEHN CC[C@@H](CSC)Nc1nccn1C 217383418 573665107 /nfs/dbraw/zinc/66/51/07/573665107.db2.gz LEXWZIIEJYNGHA-QMMMGPOBSA-N 0 3 199.323 1.974 10 70 ADIEHN CCO[C@@H](C)CNCc1ccn(C)c1 160687273 572033616 /nfs/dbraw/zinc/03/36/16/572033616.db2.gz JPMOHTLTTCIKMC-JTQLQIEISA-N 0 3 196.294 1.540 10 70 ADIEHN CC[C@@H](CSC)NC1COC1 217328057 572103178 /nfs/dbraw/zinc/10/31/78/572103178.db2.gz HKPRCAIOCNZDJW-ZETCQYMHSA-N 0 3 175.297 1.116 10 70 ADIEHN CC[C@H](CSC)NC1COC1 217328058 572103666 /nfs/dbraw/zinc/10/36/66/572103666.db2.gz HKPRCAIOCNZDJW-SSDOTTSWSA-N 0 3 175.297 1.116 10 70 ADIEHN CCn1cc([C@H](N)COC(C)C)cn1 160769844 572225565 /nfs/dbraw/zinc/22/55/65/572225565.db2.gz MUFPFYXPCVVIDV-SNVBAGLBSA-N 0 3 197.282 1.328 10 70 ADIEHN COC(=O)CCC1=CCCN(C)C1 217952066 573207190 /nfs/dbraw/zinc/20/71/90/573207190.db2.gz HWMFJJGXFMUODB-UHFFFAOYSA-N 0 3 183.251 1.202 10 70 ADIEHN CCCCNC(=O)[C@]1(C)CCCCN1 159549440 486972829 /nfs/dbraw/zinc/97/28/29/486972829.db2.gz IAJSTWBKWXXQKE-NSHDSACASA-N 0 3 198.310 1.435 10 70 ADIEHN CCCNCc1oc(C)nc1C 159420245 486972874 /nfs/dbraw/zinc/97/28/74/486972874.db2.gz DTKFESARGKBDQD-UHFFFAOYSA-N 0 3 168.240 1.791 10 70 ADIEHN CCCCNC(=O)[C@@]1(C)CCCCN1 159549580 486973001 /nfs/dbraw/zinc/97/30/01/486973001.db2.gz IAJSTWBKWXXQKE-LLVKDONJSA-N 0 3 198.310 1.435 10 70 ADIEHN CCC1(NC(=O)CNC2CC2)CCC1 159621609 486975124 /nfs/dbraw/zinc/97/51/24/486975124.db2.gz CBUJQBNRPHGZBO-UHFFFAOYSA-N 0 3 196.294 1.187 10 70 ADIEHN COC1CN(CCC(C)(C)C)C1 218659948 583492962 /nfs/dbraw/zinc/49/29/62/583492962.db2.gz CNHZXDXLAVJDMG-UHFFFAOYSA-N 0 3 171.284 1.753 10 70 ADIEHN CC/C=C/CCN1CCN(CC)CC1 218659291 490070063 /nfs/dbraw/zinc/07/00/63/490070063.db2.gz DRSQKXRWTARORD-AATRIKPKSA-N 0 3 196.338 1.980 10 70 ADIEHN NC1=CN=CC[C@H]1Nc1ccccc1 216624497 169170262 /nfs/dbraw/zinc/17/02/62/169170262.db2.gz CZXATTOZLCMZNC-LLVKDONJSA-N 0 3 187.246 1.742 10 70 ADIEHN CC(C)N1CCC[C@H]1c1c[nH]cn1 218482524 344412943 /nfs/dbraw/zinc/41/29/43/344412943.db2.gz JUHCZJCTZLRHTH-JTQLQIEISA-N 0 3 179.267 1.955 10 70 ADIEHN Cc1nc(C)c(CNCC2CC2)o1 159424436 344144573 /nfs/dbraw/zinc/14/45/73/344144573.db2.gz KYLRWBXBEBQORF-UHFFFAOYSA-N 0 3 180.251 1.791 10 70 ADIEHN C[C@@H]1CSC(NC[C@@H]2C[C@H]2C)=N1 159563369 344147731 /nfs/dbraw/zinc/14/77/31/344147731.db2.gz BPXHYGLAXHXPIA-PRJMDXOYSA-N 0 3 184.308 1.723 10 70 ADIEHN C[C@H]1C[C@H]1CNC1=N[C@H](C)CS1 159563507 344147745 /nfs/dbraw/zinc/14/77/45/344147745.db2.gz BPXHYGLAXHXPIA-RNJXMRFFSA-N 0 3 184.308 1.723 10 70 ADIEHN CN1CCC(c2ncco2)CC1 217382473 344401260 /nfs/dbraw/zinc/40/12/60/344401260.db2.gz NAGHCJZTJQUQDA-UHFFFAOYSA-N 0 3 166.224 1.484 10 70 ADIEHN CN1CCC(c2cncnc2)CC1 217377036 344401291 /nfs/dbraw/zinc/40/12/91/344401291.db2.gz SHHXUSRAQYHMQE-UHFFFAOYSA-N 0 3 177.251 1.286 10 70 ADIEHN CN1CCC(c2cnc(N)s2)CC1 217659794 344404657 /nfs/dbraw/zinc/40/46/57/344404657.db2.gz FKDHMIJTVFZCBZ-UHFFFAOYSA-N 0 3 197.307 1.535 10 70 ADIEHN CN1CCC(C(F)F)CC1 217826082 344406640 /nfs/dbraw/zinc/40/66/40/344406640.db2.gz NTMVMPJGYHZPIB-UHFFFAOYSA-N 0 3 149.184 1.593 10 70 ADIEHN CCCN1CCC[C@H]1C(=O)N(C)CC 218452377 344412756 /nfs/dbraw/zinc/41/27/56/344412756.db2.gz QWRLGXWHUKCACD-JTQLQIEISA-N 0 3 198.310 1.339 10 70 ADIEHN CC(C)N1CCC[C@@H]1c1c[nH]cn1 218482451 344412887 /nfs/dbraw/zinc/41/28/87/344412887.db2.gz JUHCZJCTZLRHTH-SNVBAGLBSA-N 0 3 179.267 1.955 10 70 ADIEHN CCCN1CCC[C@@H]1C(=O)N(C)CC 218452287 344412908 /nfs/dbraw/zinc/41/29/08/344412908.db2.gz QWRLGXWHUKCACD-SNVBAGLBSA-N 0 3 198.310 1.339 10 70 ADIEHN CC(C)c1noc([C@@H]2CCN(C)C2)n1 218594475 344413923 /nfs/dbraw/zinc/41/39/23/344413923.db2.gz HHRVAGYLGWZPDX-MRVPVSSYSA-N 0 3 195.266 1.612 10 70 ADIEHN CC(C)c1noc([C@H]2CCN(C)C2)n1 218594538 344413955 /nfs/dbraw/zinc/41/39/55/344413955.db2.gz HHRVAGYLGWZPDX-QMMMGPOBSA-N 0 3 195.266 1.612 10 70 ADIEHN CN(c1cccc(F)c1)[C@H]1CCCN1 218190856 573598340 /nfs/dbraw/zinc/59/83/40/573598340.db2.gz MANHNXVNFPBKOT-NSHDSACASA-N 0 3 194.253 1.971 10 70 ADIEHN CC[C@H](CSC)Nc1nccn1C 217383489 573668833 /nfs/dbraw/zinc/66/88/33/573668833.db2.gz LEXWZIIEJYNGHA-MRVPVSSYSA-N 0 3 199.323 1.974 10 70 ADIEHN