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(C)[C@@H](NCC)c1ccoc1Cl 233583318 572055580 /nfs/dbraw/zinc/05/55/80/572055580.db2.gz CYDHXKWSRVMMMZ-SECBINFHSA-N 0 1 199.681 3.160 10 30 AGEEMN CC[C@@H](C)c1ccc([C@@H](N)S)cc1 259603789 573224112 /nfs/dbraw/zinc/22/41/12/573224112.db2.gz XEVLOSCSNLZHSY-KCJUWKMLSA-N 0 1 195.331 3.087 10 30 AGEEMN CC[C@H](C)c1ccc([C@H](N)S)cc1 259603784 573224624 /nfs/dbraw/zinc/22/46/24/573224624.db2.gz XEVLOSCSNLZHSY-GZMMTYOYSA-N 0 1 195.331 3.087 10 30 AGEEMN CC[C@H](C)c1ccc([C@@H](N)S)cc1 259603791 573222522 /nfs/dbraw/zinc/22/25/22/573222522.db2.gz XEVLOSCSNLZHSY-KWQFWETISA-N 0 1 195.331 3.087 10 30 AGEEMN Cc1ccc(C(C)C)cc1[C@@H](N)S 259463615 573467766 /nfs/dbraw/zinc/46/77/66/573467766.db2.gz OTHNFUYEVBKFMC-NSHDSACASA-N 0 1 195.331 3.006 10 30 AGEEMN C[C@@H](/N=C\c1ccc[nH]1)c1ccccc1 308614303 573523842 /nfs/dbraw/zinc/52/38/42/573523842.db2.gz SAEJGMYKKAITSQ-MKVLZVNKSA-N 0 1 198.269 3.195 10 30 AGEEMN C[C@H](/N=C/c1ccc[nH]1)c1ccccc1 308614300 573526485 /nfs/dbraw/zinc/52/64/85/573526485.db2.gz SAEJGMYKKAITSQ-KBVGCWLLSA-N 0 1 198.269 3.195 10 30 AGEEMN CC(C)c1cc(Cl)c(O)c(C#N)c1 258106242 573727798 /nfs/dbraw/zinc/72/77/98/573727798.db2.gz PDPOUVOWDFUTLO-UHFFFAOYSA-N 0 1 195.649 3.041 10 30 AGEEMN Cc1ccc(NC=NC(C)(C)C)cc1 238515182 573798971 /nfs/dbraw/zinc/79/89/71/573798971.db2.gz QDWHCBYKLVPJQD-UHFFFAOYSA-N 0 1 190.290 3.234 10 30 AGEEMN C=CCCCNc1ncc(C)cc1C 394790925 1169649162 /nfs/dbraw/zinc/64/91/62/1169649162.db2.gz WTALJQJSVGKTFI-UHFFFAOYSA-N 0 1 190.290 3.077 10 30 AGEEMN C=CC=C(C)CC(=O)C=C(C)C 225054431 571674583 /nfs/dbraw/zinc/67/45/83/571674583.db2.gz HUDJVPUYYQAOOD-POHAHGRESA-N 0 1 164.248 3.044 10 30 AGEEMN C=CC=C(C)CC(=O)C=C(C)C 15120242 571757977 /nfs/dbraw/zinc/75/79/77/571757977.db2.gz HUDJVPUYYQAOOD-UXBLZVDNSA-N 0 1 164.248 3.044 10 30 AGEEMN C(=N/C1CCCCC1)\[C@@H]1CCCS1 687770306 571991499 /nfs/dbraw/zinc/99/14/99/571991499.db2.gz QCKFRXDLOHLZNJ-UTEVDWOZSA-N 0 1 197.347 3.286 10 30 AGEEMN C(=N\C1CCCCC1)\[C@H]1CCCS1 687770307 571991539 /nfs/dbraw/zinc/99/15/39/571991539.db2.gz QCKFRXDLOHLZNJ-ZGSOTFDTSA-N 0 1 197.347 3.286 10 30 AGEEMN C(=N/C1CCCCC1)\[C@H]1CCCS1 687770305 571991609 /nfs/dbraw/zinc/99/16/09/571991609.db2.gz QCKFRXDLOHLZNJ-LWMMSDEHSA-N 0 1 197.347 3.286 10 30 AGEEMN C(=N\C1CCCCC1)\[C@@H]1CCCS1 687770304 571991743 /nfs/dbraw/zinc/99/17/43/571991743.db2.gz QCKFRXDLOHLZNJ-AWPPVZKDSA-N 0 1 197.347 3.286 10 30 AGEEMN C=C[C@@H](NCCC)c1ccoc1Cl 233158432 572042783 /nfs/dbraw/zinc/04/27/83/572042783.db2.gz GRKXMHWXWCZNBJ-SECBINFHSA-N 0 1 199.681 3.160 10 30 AGEEMN C=C[C@H](NC)c1ccc(C)cc1Cl 234431851 572386302 /nfs/dbraw/zinc/38/63/02/572386302.db2.gz YKDLKMWBCILUNA-NSHDSACASA-N 0 1 195.693 3.095 10 30 AGEEMN CCN=CNc1ccc2ccccc2c1 238266728 572490090 /nfs/dbraw/zinc/49/00/90/572490090.db2.gz XQBRSBGWHTXEGG-UHFFFAOYSA-N 0 1 198.269 3.109 10 30 AGEEMN CCN=CNc1cccc2ccccc12 238266688 572492126 /nfs/dbraw/zinc/49/21/26/572492126.db2.gz MHENDVSOBQJYOB-UHFFFAOYSA-N 0 1 198.269 3.109 10 30 AGEEMN C=C(Cl)C[N@@H+]1CC2(CCC2)C[C@@H]1C 306209907 572580946 /nfs/dbraw/zinc/58/09/46/572580946.db2.gz CGPCLGSYLVKWSJ-JTQLQIEISA-N 0 1 199.725 3.003 10 30 AGEEMN C=C[C@@H](NC)c1ccc(C)cc1Cl 234480412 572581537 /nfs/dbraw/zinc/58/15/37/572581537.db2.gz YKDLKMWBCILUNA-LLVKDONJSA-N 0 1 195.693 3.095 10 30 AGEEMN C=C(CC)CNc1ncc(C)cc1C 306206823 572588122 /nfs/dbraw/zinc/58/81/22/572588122.db2.gz WNWDDJZMINEZLB-UHFFFAOYSA-N 0 1 190.290 3.077 10 30 AGEEMN C=C(Cl)CN1CCCC2(CCC2)C1 306522737 572682589 /nfs/dbraw/zinc/68/25/89/572682589.db2.gz MGNWVDPVJQPNDF-UHFFFAOYSA-N 0 1 199.725 3.005 10 30 AGEEMN C=CCNc1nccc2cccc(C)c12 74402062 572694685 /nfs/dbraw/zinc/69/46/85/572694685.db2.gz UXFZLGQKJYECQI-UHFFFAOYSA-N 0 1 198.269 3.141 10 30 AGEEMN O=C1C=CC[C@H]2CCCCC2=CC1 308105423 572725645 /nfs/dbraw/zinc/72/56/45/572725645.db2.gz JLKXWIYDMWGSGN-SNVBAGLBSA-N 0 1 176.259 3.022 10 30 AGEEMN C=CC[C@H](C)Nc1ncc(C)cc1C 306771278 572755827 /nfs/dbraw/zinc/75/58/27/572755827.db2.gz RKPKCATWBQGJGI-NSHDSACASA-N 0 1 190.290 3.075 10 30 AGEEMN C=C(Cl)C[N@H+]1C[C@@H]2CCCCC[C@@H]21 307755192 572783980 /nfs/dbraw/zinc/78/39/80/572783980.db2.gz CSKNEKZSKQAOMN-QWRGUYRKSA-N 0 1 199.725 3.003 10 30 AGEEMN C=C(Cl)CN1C[C@@H]2CCCCC[C@@H]21 307755192 572783983 /nfs/dbraw/zinc/78/39/83/572783983.db2.gz CSKNEKZSKQAOMN-QWRGUYRKSA-N 0 1 199.725 3.003 10 30 AGEEMN C=C(Cl)CN1C[C@H]2CCCCC[C@@H]21 307755191 572799296 /nfs/dbraw/zinc/79/92/96/572799296.db2.gz CSKNEKZSKQAOMN-MNOVXSKESA-N 0 1 199.725 3.003 10 30 AGEEMN Cc1ccc(N=C2CCC=CC=N2)cc1 238553859 572803842 /nfs/dbraw/zinc/80/38/42/572803842.db2.gz LNUYUBFWCAETHV-UHFFFAOYSA-N 0 1 198.269 3.088 10 30 AGEEMN CCC(CC)N(CC(C)C)[C@H](C)C#N 86453470 572940478 /nfs/dbraw/zinc/94/04/78/572940478.db2.gz GJDZRGZNTYRXET-LLVKDONJSA-N 0 1 196.338 3.045 10 30 AGEEMN CCC(CC)N(CC(C)C)[C@@H](C)C#N 86453469 572940660 /nfs/dbraw/zinc/94/06/60/572940660.db2.gz GJDZRGZNTYRXET-NSHDSACASA-N 0 1 196.338 3.045 10 30 AGEEMN CC1=CC[C@@H]2CCCC2=CCC1=O 238259353 573047913 /nfs/dbraw/zinc/04/79/13/573047913.db2.gz PVVXTFVZMXJZKD-JTQLQIEISA-N 0 1 176.259 3.022 10 30 AGEEMN CCC[C@H](C)[N@@H+](CCC#N)CC(C)C 233333663 573122041 /nfs/dbraw/zinc/12/20/41/573122041.db2.gz IVLIGHYFGGBSEY-LBPRGKRZSA-N 0 1 196.338 3.047 10 30 AGEEMN Cc1ccccc1C(C#N)C(F)(F)F 86501732 573466043 /nfs/dbraw/zinc/46/60/43/573466043.db2.gz XEMCMPVQOPKPBG-SECBINFHSA-N 0 1 199.175 3.165 10 30 AGEEMN Cc1ccc(C(C#N)C(F)(F)F)cc1 86501749 573466278 /nfs/dbraw/zinc/46/62/78/573466278.db2.gz OZHUQMPDMNJMCB-SECBINFHSA-N 0 1 199.175 3.165 10 30 AGEEMN Cc1ccc(C(C)C)cc1[C@H](N)S 259463613 573466847 /nfs/dbraw/zinc/46/68/47/573466847.db2.gz OTHNFUYEVBKFMC-LLVKDONJSA-N 0 1 195.331 3.006 10 30 AGEEMN C[C@@H](/N=C/c1ccc[nH]1)c1ccccc1 308614298 573525330 /nfs/dbraw/zinc/52/53/30/573525330.db2.gz SAEJGMYKKAITSQ-HGLKBHAMSA-N 0 1 198.269 3.195 10 30 AGEEMN C=C(C)CCOc1cc(C)nc(C)c1 671655196 486751626 /nfs/dbraw/zinc/75/16/26/486751626.db2.gz WWVZDDYBGNPSDK-UHFFFAOYSA-N 0 1 191.274 3.043 10 30 AGEEMN C=CCCC[C@@H](C)N1CCC=C(F)C1 679320939 486957132 /nfs/dbraw/zinc/95/71/32/486957132.db2.gz YNWFGFLSOIBTRJ-LLVKDONJSA-N 0 1 197.297 3.290 10 30 AGEEMN C=CCCC[C@H](C)N1CCC=C(F)C1 679320940 486957740 /nfs/dbraw/zinc/95/77/40/486957740.db2.gz YNWFGFLSOIBTRJ-NSHDSACASA-N 0 1 197.297 3.290 10 30 AGEEMN C=CCCCC[N@@H+]1CCC[C@@](C)(F)C1 830212035 583065706 /nfs/dbraw/zinc/06/57/06/583065706.db2.gz JYKHCADVSSOFOQ-GFCCVEGCSA-N 0 1 199.313 3.167 10 30 AGEEMN C=CCCCC[N@@H+]1CCC[C@](C)(F)C1 830212036 583066350 /nfs/dbraw/zinc/06/63/50/583066350.db2.gz JYKHCADVSSOFOQ-LBPRGKRZSA-N 0 1 199.313 3.167 10 30 AGEEMN C=C(Cl)CN1C[C@@H]2CCCC[C@@]21C 860047706 583282637 /nfs/dbraw/zinc/28/26/37/583282637.db2.gz HCXYISXWLURNMF-QWRGUYRKSA-N 0 1 199.725 3.003 10 30 AGEEMN C=C(C)c1nc2ccc(Cl)cc2[nH]1 45238602 166132183 /nfs/dbraw/zinc/13/21/83/166132183.db2.gz RDWFVZIYLCYZDK-UHFFFAOYSA-N 0 1 192.649 3.249 10 30 AGEEMN CCCCCCCCC[C@H]1O[C@]1(C)N 210009407 344377116 /nfs/dbraw/zinc/37/71/16/344377116.db2.gz FSHYGKKUYWQPSG-NEPJUHHUSA-N 0 1 199.338 3.201 10 30 AGEEMN CCCCCCCCC[C@H]1O[C@@]1(C)N 210009474 344377120 /nfs/dbraw/zinc/37/71/20/344377120.db2.gz FSHYGKKUYWQPSG-VXGBXAGGSA-N 0 1 199.338 3.201 10 30 AGEEMN CC(C)(C)/N=C/c1ccc(F)cc1 39433756 343212485 /nfs/dbraw/zinc/21/24/85/343212485.db2.gz YIOBYMMHJKDUEH-MDWZMJQESA-N 0 1 179.238 3.043 10 30 AGEEMN CCCCCCCC(=O)C=C(C)O 106262530 343737607 /nfs/dbraw/zinc/73/76/07/343737607.db2.gz YKFXCQDQFIIWJO-KTKRTIGZSA-N 0 1 184.279 3.378 10 30 AGEEMN CCCCCCCCC[C@@H]1O[C@@]1(C)N 210009508 344376845 /nfs/dbraw/zinc/37/68/45/344376845.db2.gz FSHYGKKUYWQPSG-NWDGAFQWSA-N 0 1 199.338 3.201 10 30 AGEEMN CCCCCCCCC[C@@H]1O[C@]1(C)N 210009442 344377079 /nfs/dbraw/zinc/37/70/79/344377079.db2.gz FSHYGKKUYWQPSG-RYUDHWBXSA-N 0 1 199.338 3.201 10 30 AGEEMN CC(F)=C(C)C(=O)c1ccccc1 306370081 345239072 /nfs/dbraw/zinc/23/90/72/345239072.db2.gz GBMFUSWWWQEYSQ-CMDGGOBGSA-N 0 1 178.206 3.133 10 30 AGEEMN CC(F)=C(C)C(=O)c1ccccc1 306505931 345379559 /nfs/dbraw/zinc/37/95/59/345379559.db2.gz GBMFUSWWWQEYSQ-HJWRWDBZSA-N 0 1 178.206 3.133 10 30 AGEEMN C=C(C)CNc1ccnc(C)c1Cl 307414046 346028631 /nfs/dbraw/zinc/02/86/31/346028631.db2.gz IXMPSZKXEPOEIO-UHFFFAOYSA-N 0 1 196.681 3.031 10 30 AGEEMN CC(F)=C(C)C(=O)c1ccc(C)cc1 584609597 346725863 /nfs/dbraw/zinc/72/58/63/346725863.db2.gz KFEPGMWRSISPDV-MDZDMXLPSA-N 0 1 192.233 3.441 10 30 AGEEMN C=C(F)CC(=O)c1ccc(C)cc1 584611034 346727496 /nfs/dbraw/zinc/72/74/96/346727496.db2.gz BCUGQRRQTDCEGU-CLFYSBASSA-N 0 1 178.206 3.051 10 30 AGEEMN CC(F)=C(C)C(=O)c1ccc(C)cc1 584611127 346728243 /nfs/dbraw/zinc/72/82/43/346728243.db2.gz KFEPGMWRSISPDV-KTKRTIGZSA-N 0 1 192.233 3.441 10 30 AGEEMN CCC(CC)CCCN(C)CCC#N 595837007 346867541 /nfs/dbraw/zinc/86/75/41/346867541.db2.gz ZURRGKHDOHBBMM-UHFFFAOYSA-N 0 1 196.338 3.048 10 30 AGEEMN CCC[C@@H](C)CCCN(C)CCC#N 599306486 346902927 /nfs/dbraw/zinc/90/29/27/346902927.db2.gz JPTRFQYQYNFYFP-GFCCVEGCSA-N 0 1 196.338 3.048 10 30 AGEEMN CCC[C@H](C)CCCN(C)CCC#N 599306487 346903241 /nfs/dbraw/zinc/90/32/41/346903241.db2.gz JPTRFQYQYNFYFP-LBPRGKRZSA-N 0 1 196.338 3.048 10 30 AGEEMN CCN(CCC#N)CCC(C)(C)CC 610485274 347025786 /nfs/dbraw/zinc/02/57/86/347025786.db2.gz XCSQTOQOKJXYJZ-UHFFFAOYSA-N 0 1 196.338 3.048 10 30 AGEEMN C=C(F)CC(=O)c1ccc(C)cc1 584609501 410122215 /nfs/dbraw/zinc/12/22/15/410122215.db2.gz BCUGQRRQTDCEGU-VQHVLOKHSA-N 0 1 178.206 3.051 10 30 AGEEMN CC[C@@H](C)c1ccc([C@H](N)S)cc1 259603795 573225395 /nfs/dbraw/zinc/22/53/95/573225395.db2.gz XEVLOSCSNLZHSY-LDYMZIIASA-N 0 1 195.331 3.087 10 30 AGEEMN Cc1cccc(C(C#N)C(F)(F)F)c1 86501746 573468102 /nfs/dbraw/zinc/46/81/02/573468102.db2.gz CNPHYIACSYHXNX-SECBINFHSA-N 0 1 199.175 3.165 10 30 AGEEMN Cc1cccc(C(C#N)C(F)(F)F)c1 86501748 573469369 /nfs/dbraw/zinc/46/93/69/573469369.db2.gz CNPHYIACSYHXNX-VIFPVBQESA-N 0 1 199.175 3.165 10 30 AGEEMN Cc1ccc(C(C#N)C(F)(F)F)cc1 86501751 573469498 /nfs/dbraw/zinc/46/94/98/573469498.db2.gz OZHUQMPDMNJMCB-VIFPVBQESA-N 0 1 199.175 3.165 10 30 AGEEMN Cc1ccccc1C(C#N)C(F)(F)F 86501734 573470224 /nfs/dbraw/zinc/47/02/24/573470224.db2.gz XEMCMPVQOPKPBG-VIFPVBQESA-N 0 1 199.175 3.165 10 30 AGEEMN CCCCCCCN(CC)CCC#N 88239363 629822187 /nfs/dbraw/zinc/82/21/87/629822187.db2.gz CTPXUIKZGNKZMQ-UHFFFAOYSA-N 0 1 196.338 3.192 10 30 AGEEMN