smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@@H]1NCCc2sccc21 41207165 582477995 /nfs/dbraw/zinc/47/79/95/582477995.db2.gz HVNZAJMJTYPMAP-JTQLQIEISA-N 0 3 195.331 3.125 40 0 AGABHN CCCC[C@H]1NCCc2sccc21 41207164 582478125 /nfs/dbraw/zinc/47/81/25/582478125.db2.gz HVNZAJMJTYPMAP-SNVBAGLBSA-N 0 3 195.331 3.125 40 0 AGABHN CCCCCN(C)Cc1ccc(C)o1 199426838 582714486 /nfs/dbraw/zinc/71/44/86/582714486.db2.gz VNADAHNSQVSBES-UHFFFAOYSA-N 0 3 195.306 3.210 40 0 AGABHN CN(C)Cc1ccc(C(C)(C)C)cc1 1755792 342963791 /nfs/dbraw/zinc/96/37/91/342963791.db2.gz NLVFHLWFCBHNDQ-UHFFFAOYSA-N 0 3 191.318 3.046 40 0 AGABHN Cc1[nH]ccc2nc3ccccc3c1-2 6556497 343015053 /nfs/dbraw/zinc/01/50/53/343015053.db2.gz LYLAKNJXZFOMHN-UHFFFAOYSA-N 0 3 182.226 3.025 40 0 AGABHN CC/C(C)=C1\CC(C)(C)N=C1C 17314003 343046486 /nfs/dbraw/zinc/04/64/86/343046486.db2.gz CIKOYDSGGAIVHQ-CSKARUKUSA-N 0 3 165.280 3.356 40 0 AGABHN Cc1ccc([C@H](N)C2CCCCC2)o1 43609819 343256581 /nfs/dbraw/zinc/25/65/81/343256581.db2.gz QZUGBSZWZKZYCC-GFCCVEGCSA-N 0 3 193.290 3.168 40 0 AGABHN Cc1ccc([C@@H](N)CCC(C)C)o1 43610100 343256594 /nfs/dbraw/zinc/25/65/94/343256594.db2.gz KNAQSNVZLDYZOX-JTQLQIEISA-N 0 3 181.279 3.024 40 0 AGABHN Cc1ccc([C@H](N)CCC(C)C)o1 43610098 343256602 /nfs/dbraw/zinc/25/66/02/343256602.db2.gz KNAQSNVZLDYZOX-SNVBAGLBSA-N 0 3 181.279 3.024 40 0 AGABHN Cc1ccc([C@@H](N)C2CCCCC2)o1 43609823 343256671 /nfs/dbraw/zinc/25/66/71/343256671.db2.gz QZUGBSZWZKZYCC-LBPRGKRZSA-N 0 3 193.290 3.168 40 0 AGABHN CCCCC[C@H](N)c1ccc(C)o1 49844641 343277354 /nfs/dbraw/zinc/27/73/54/343277354.db2.gz WKKYWVQNHUBQDS-JTQLQIEISA-N 0 3 181.279 3.168 40 0 AGABHN CCCCC[C@@H](N)c1ccc(C)o1 49844642 343277374 /nfs/dbraw/zinc/27/73/74/343277374.db2.gz WKKYWVQNHUBQDS-SNVBAGLBSA-N 0 3 181.279 3.168 40 0 AGABHN CCCN1CCCC[C@H]1c1ccoc1 72221615 343565359 /nfs/dbraw/zinc/56/53/59/343565359.db2.gz DBXLVKBKPPLCSW-LBPRGKRZSA-N 0 3 193.290 3.217 40 0 AGABHN CCCc1nc(CC)cc2[nH]ccc12 223717147 167111042 /nfs/dbraw/zinc/11/10/42/167111042.db2.gz DICBKVTWAIRAJD-UHFFFAOYSA-N 0 3 188.274 3.078 40 0 AGABHN CCN1CCCC[C@@H]1c1ccsc1 72221690 167203965 /nfs/dbraw/zinc/20/39/65/167203965.db2.gz YPZARBPDRDXPDI-LLVKDONJSA-N 0 3 195.331 3.295 40 0 AGABHN CCN1CCCC[C@H]1c1ccsc1 72221691 167204172 /nfs/dbraw/zinc/20/41/72/167204172.db2.gz YPZARBPDRDXPDI-NSHDSACASA-N 0 3 195.331 3.295 40 0 AGABHN CCN[C@@H](CC)c1ccccc1Cl 38078607 167287843 /nfs/dbraw/zinc/28/78/43/167287843.db2.gz ASDPKSBEYNFUIF-NSHDSACASA-N 0 3 197.709 3.401 40 0 AGABHN CCN[C@H](CC)c1ccccc1Cl 38078608 167298479 /nfs/dbraw/zinc/29/84/79/167298479.db2.gz ASDPKSBEYNFUIF-LLVKDONJSA-N 0 3 197.709 3.401 40 0 AGABHN Cc1ccc([C@H](N)CC(C)(C)C)o1 43609951 168842655 /nfs/dbraw/zinc/84/26/55/168842655.db2.gz WRAINZWOZVIANV-SECBINFHSA-N 0 3 181.279 3.024 40 0 AGABHN NCc1cc2cc(Cl)ccc2s1 82910961 169221064 /nfs/dbraw/zinc/22/10/64/169221064.db2.gz GUPZZKIJEGTOAE-UHFFFAOYSA-N 0 3 197.690 3.013 40 0 AGABHN Cc1ccc2nc3cc[nH]cc-3c2c1 29062230 171047795 /nfs/dbraw/zinc/04/77/95/171047795.db2.gz FWFZLMCEYFKUTG-UHFFFAOYSA-N 0 3 182.226 3.025 40 0 AGABHN CC(C)=C(F)CN(C(C)C)C(C)C 95611798 171136840 /nfs/dbraw/zinc/13/68/40/171136840.db2.gz RTRZTNMKMUZJBY-UHFFFAOYSA-N 0 3 187.302 3.369 40 0 AGABHN CC/C(C)=C1/CC(C)(C)N=C1C 4722906 342994744 /nfs/dbraw/zinc/99/47/44/342994744.db2.gz CIKOYDSGGAIVHQ-NTMALXAHSA-N 0 3 165.280 3.356 40 0 AGABHN Cc1cc2nc3ccccc3c-2c[nH]1 6070238 343012429 /nfs/dbraw/zinc/01/24/29/343012429.db2.gz MNWHCHUSCPJCHV-UHFFFAOYSA-N 0 3 182.226 3.025 40 0 AGABHN CCC1=NC(C)(C)C[C@@H]1C(C)C 31637296 343093601 /nfs/dbraw/zinc/09/36/01/343093601.db2.gz MTVQAKBHXPFWSW-SECBINFHSA-N 0 3 167.296 3.292 40 0 AGABHN CCC1=NC(C)(C)C[C@H]1C(C)C 31637299 343093764 /nfs/dbraw/zinc/09/37/64/343093764.db2.gz MTVQAKBHXPFWSW-VIFPVBQESA-N 0 3 167.296 3.292 40 0 AGABHN CC[C@@H](NC)c1ccccc1Cl 38078606 343184296 /nfs/dbraw/zinc/18/42/96/343184296.db2.gz VMRPOEVYZJRJLP-SNVBAGLBSA-N 0 3 183.682 3.011 40 0 AGABHN CC[C@H](NC)c1ccccc1Cl 38078605 343184535 /nfs/dbraw/zinc/18/45/35/343184535.db2.gz VMRPOEVYZJRJLP-JTQLQIEISA-N 0 3 183.682 3.011 40 0 AGABHN Cc1ccc([C@@H](N)CC(C)(C)C)o1 43609954 343256613 /nfs/dbraw/zinc/25/66/13/343256613.db2.gz WRAINZWOZVIANV-VIFPVBQESA-N 0 3 181.279 3.024 40 0 AGABHN CCCN1CCCC[C@@H]1c1ccoc1 72221614 343565156 /nfs/dbraw/zinc/56/51/56/343565156.db2.gz DBXLVKBKPPLCSW-GFCCVEGCSA-N 0 3 193.290 3.217 40 0 AGABHN CC(C)N1CCCC[C@@H]1c1ccoc1 72221616 343565317 /nfs/dbraw/zinc/56/53/17/343565317.db2.gz WQUDPBGCJQZTRQ-GFCCVEGCSA-N 0 3 193.290 3.215 40 0 AGABHN CC(C)N1CCCC[C@H]1c1ccoc1 72221617 343565339 /nfs/dbraw/zinc/56/53/39/343565339.db2.gz WQUDPBGCJQZTRQ-LBPRGKRZSA-N 0 3 193.290 3.215 40 0 AGABHN CC1=CC(C)=Nc2ccc(C)cc2N1 100513289 343718256 /nfs/dbraw/zinc/71/82/56/343718256.db2.gz LXMSTGIQNNQRRN-UHFFFAOYSA-N 0 3 186.258 3.417 40 0 AGABHN CCc1cc2[nH]ccc2c(C(C)C)n1 223717225 344462814 /nfs/dbraw/zinc/46/28/14/344462814.db2.gz AEBRKQQWBBCWPI-UHFFFAOYSA-N 0 3 188.274 3.249 40 0 AGABHN c1cc2cc(C3=NCCCC3)ccc2[nH]1 72221743 351616588 /nfs/dbraw/zinc/61/65/88/351616588.db2.gz XXVQPUHAFIFWSO-UHFFFAOYSA-N 0 3 198.269 3.141 40 0 AGABHN CCCCCCNCc1ccoc1C 85396385 351653705 /nfs/dbraw/zinc/65/37/05/351653705.db2.gz SSHJIXZUUQYFCN-UHFFFAOYSA-N 0 3 195.306 3.258 40 0 AGABHN CCCN1Cc2cc(C)c(C)cc2C1 409193121 352159165 /nfs/dbraw/zinc/15/91/65/352159165.db2.gz CDLDNEKMJBJADG-UHFFFAOYSA-N 0 3 189.302 3.029 40 0 AGABHN Cc1cc2c(cc1C)CN(C(C)C)C2 409196583 352159499 /nfs/dbraw/zinc/15/94/99/352159499.db2.gz PYAUXWFMQIQMGE-UHFFFAOYSA-N 0 3 189.302 3.027 40 0 AGABHN