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@@H](O)C[C@@H]1CCC[N@@H+]1CCC1CC1 159367154 538033203 /nfs/dbraw/zinc/03/32/03/538033203.db2.gz ZCVKNCWYSLBZPL-PWSUYJOCSA-N 1 0 197.322 2.022 20 70 AEIDRO C[C@@H](O)[C@@H]1CC[N@H+](CCC(C)(C)C)C1 159465929 538032794 /nfs/dbraw/zinc/03/27/94/538032794.db2.gz YVWHIHJOZXOKLQ-GHMZBOCLSA-N 1 0 199.338 2.125 20 70 AEIDRO CCCC[N@@H+]1CCC[C@H]1C[C@@H](C)O 159369601 538032999 /nfs/dbraw/zinc/03/29/99/538032999.db2.gz IXZLFDWWCQMCGV-MNOVXSKESA-N 1 0 185.311 2.022 20 70 AEIDRO CC(C)=CC[N@H+]1CCC[C@@H]1C[C@@H](C)O 159370815 538033109 /nfs/dbraw/zinc/03/31/09/538033109.db2.gz SQOPACGUQLCLRM-VXGBXAGGSA-N 1 0 197.322 2.188 20 70 AEIDRO CC(C)=CC[N@H+]1CCC[C@H]1C[C@@H](C)O 159370513 538033441 /nfs/dbraw/zinc/03/34/41/538033441.db2.gz SQOPACGUQLCLRM-NEPJUHHUSA-N 1 0 197.322 2.188 20 70 AEIDRO C[C@@H](O)C[C@H]1CCC[N@@H+]1CCC1CC1 159367455 538033527 /nfs/dbraw/zinc/03/35/27/538033527.db2.gz ZCVKNCWYSLBZPL-ZYHUDNBSSA-N 1 0 197.322 2.022 20 70 AEIDRO CCC[C@H](CC)[NH2+][C@@H]1C[C@H](O)C1(C)C 159557712 538034575 /nfs/dbraw/zinc/03/45/75/538034575.db2.gz BGJWAOQETDLFSL-AXFHLTTASA-N 1 0 199.338 2.314 20 70 AEIDRO C[C@H](O)[C@H]1CC[N@H+](CCC(C)(C)C)C1 159466075 538034802 /nfs/dbraw/zinc/03/48/02/538034802.db2.gz YVWHIHJOZXOKLQ-QWRGUYRKSA-N 1 0 199.338 2.125 20 70 AEIDRO C[C@H](O)[C@@H]1CC[N@H+](CCC(C)(C)C)C1 159465798 538034854 /nfs/dbraw/zinc/03/48/54/538034854.db2.gz YVWHIHJOZXOKLQ-WDEREUQCSA-N 1 0 199.338 2.125 20 70 AEIDRO CCC[C@H](CC)[NH2+][C@H]1C[C@H](O)C1(C)C 159557987 538035928 /nfs/dbraw/zinc/03/59/28/538035928.db2.gz BGJWAOQETDLFSL-DCAQKATOSA-N 1 0 199.338 2.314 20 70 AEIDRO CC(C)CCC[NH2+][C@H]1C[C@@H](O)C1(C)C 159555333 538036004 /nfs/dbraw/zinc/03/60/04/538036004.db2.gz MKIMVVMUVZHWQJ-WDEREUQCSA-N 1 0 199.338 2.172 20 70 AEIDRO C[C@H](O)C[C@H]1CCC[N@@H+]1CCC1CC1 159367324 538035967 /nfs/dbraw/zinc/03/59/67/538035967.db2.gz ZCVKNCWYSLBZPL-CMPLNLGQSA-N 1 0 197.322 2.022 20 70 AEIDRO C[C@@H](O)[C@H]1CC[N@H+](CCC(C)(C)C)C1 159466212 538036132 /nfs/dbraw/zinc/03/61/32/538036132.db2.gz YVWHIHJOZXOKLQ-MNOVXSKESA-N 1 0 199.338 2.125 20 70 AEIDRO C[C@H](O)C[C@@H]1CCC[N@@H+]1CCC1CC1 159367007 538036171 /nfs/dbraw/zinc/03/61/71/538036171.db2.gz ZCVKNCWYSLBZPL-JQWIXIFHSA-N 1 0 197.322 2.022 20 70 AEIDRO CCC(CC)C[N@@H+]1CC[C@H]([C@@H](C)O)C1 159473621 538036592 /nfs/dbraw/zinc/03/65/92/538036592.db2.gz YCDAWLKRUVUOFP-PWSUYJOCSA-N 1 0 199.338 2.125 20 70 AEIDRO CC(C)CCC[NH2+][C@H]1C[C@H](O)C1(C)C 159555050 538036650 /nfs/dbraw/zinc/03/66/50/538036650.db2.gz MKIMVVMUVZHWQJ-QWRGUYRKSA-N 1 0 199.338 2.172 20 70 AEIDRO CC(C)=CC[N@H+]1CCC[C@H]1C[C@H](C)O 159370378 538036945 /nfs/dbraw/zinc/03/69/45/538036945.db2.gz SQOPACGUQLCLRM-RYUDHWBXSA-N 1 0 197.322 2.188 20 70 AEIDRO CC(C)CCC[NH2+][C@@H]1C[C@H](O)C1(C)C 159554919 538037082 /nfs/dbraw/zinc/03/70/82/538037082.db2.gz MKIMVVMUVZHWQJ-MNOVXSKESA-N 1 0 199.338 2.172 20 70 AEIDRO CCC(CC)C[N@@H+]1CC[C@@H]([C@@H](C)O)C1 159473752 538037384 /nfs/dbraw/zinc/03/73/84/538037384.db2.gz YCDAWLKRUVUOFP-ZYHUDNBSSA-N 1 0 199.338 2.125 20 70 AEIDRO CC(C)=CC[N@H+]1CCC[C@@H]1C[C@H](C)O 159370676 538037415 /nfs/dbraw/zinc/03/74/15/538037415.db2.gz SQOPACGUQLCLRM-NWDGAFQWSA-N 1 0 197.322 2.188 20 70 AEIDRO CC(C)CCC[NH2+][C@@H]1C[C@@H](O)C1(C)C 159555201 538037464 /nfs/dbraw/zinc/03/74/64/538037464.db2.gz MKIMVVMUVZHWQJ-GHMZBOCLSA-N 1 0 199.338 2.172 20 70 AEIDRO CCCC[N@@H+]1CCC[C@@H]1C[C@@H](C)O 159369468 538037496 /nfs/dbraw/zinc/03/74/96/538037496.db2.gz IXZLFDWWCQMCGV-GHMZBOCLSA-N 1 0 185.311 2.022 20 70 AEIDRO C[C@@H]([NH2+]Cc1cc[nH]c1)C1CCC1 160176507 538038005 /nfs/dbraw/zinc/03/80/05/538038005.db2.gz LYGIXVYPBKSOSQ-SECBINFHSA-N 1 0 178.279 2.293 20 70 AEIDRO C[C@@H](O)C[C@H]1CCCC[N@@H+]1CC1CC1 159980951 538038142 /nfs/dbraw/zinc/03/81/42/538038142.db2.gz KGDFGHMCXPBXQZ-ZYHUDNBSSA-N 1 0 197.322 2.022 20 70 AEIDRO C[C@H]([NH2+]Cc1cncs1)C1CCC1 160174948 538039436 /nfs/dbraw/zinc/03/94/36/538039436.db2.gz NBDVVANDCXGLKZ-QMMMGPOBSA-N 1 0 196.319 2.421 20 70 AEIDRO C[C@@H]([NH2+]Cc1ccncc1)C1CCC1 160182114 538041654 /nfs/dbraw/zinc/04/16/54/538041654.db2.gz YVDHPYODGJLGLI-SNVBAGLBSA-N 1 0 190.290 2.360 20 70 AEIDRO C[C@@H](O)C[C@@H]1CCCC[N@@H+]1CC1CC1 159980738 538041719 /nfs/dbraw/zinc/04/17/19/538041719.db2.gz KGDFGHMCXPBXQZ-PWSUYJOCSA-N 1 0 197.322 2.022 20 70 AEIDRO C[C@@H]([NH2+]Cc1cncs1)C1CCC1 160175048 538042141 /nfs/dbraw/zinc/04/21/41/538042141.db2.gz NBDVVANDCXGLKZ-MRVPVSSYSA-N 1 0 196.319 2.421 20 70 AEIDRO C[C@H](O)C[C@H]1CCCC[N@@H+]1CC1CC1 159980846 538042160 /nfs/dbraw/zinc/04/21/60/538042160.db2.gz KGDFGHMCXPBXQZ-CMPLNLGQSA-N 1 0 197.322 2.022 20 70 AEIDRO C[C@H]([NH2+]C[C@H]1C[C@H]1C)c1ccccn1 160888318 538049016 /nfs/dbraw/zinc/04/90/16/538049016.db2.gz HRPCOOQBHPYZTL-OUAUKWLOSA-N 1 0 190.290 2.388 20 70 AEIDRO C[C@H]([NH2+]Cc1cc[nH]c1)C1CCC1 160176408 538042613 /nfs/dbraw/zinc/04/26/13/538042613.db2.gz LYGIXVYPBKSOSQ-VIFPVBQESA-N 1 0 178.279 2.293 20 70 AEIDRO C[C@H](O)C[C@@H]1CCCC[N@@H+]1CC1CC1 159980607 538042741 /nfs/dbraw/zinc/04/27/41/538042741.db2.gz KGDFGHMCXPBXQZ-JQWIXIFHSA-N 1 0 197.322 2.022 20 70 AEIDRO C[C@H]([NH2+]C[C@@H]1C[C@@H]1C)c1ccccn1 160888746 538047453 /nfs/dbraw/zinc/04/74/53/538047453.db2.gz HRPCOOQBHPYZTL-DCAQKATOSA-N 1 0 190.290 2.388 20 70 AEIDRO C[C@@H](C[NH2+]Cc1ccn(C)c1)C1CC1 160682916 538048106 /nfs/dbraw/zinc/04/81/06/538048106.db2.gz ACAHZLQXEAMJJP-JTQLQIEISA-N 1 0 192.306 2.161 20 70 AEIDRO C[C@H](C[NH2+]Cc1ccn(C)c1)C1CC1 160683048 538049258 /nfs/dbraw/zinc/04/92/58/538049258.db2.gz ACAHZLQXEAMJJP-SNVBAGLBSA-N 1 0 192.306 2.161 20 70 AEIDRO C[C@H]([NH2+]C[C@H]1C[C@@H]1C)c1ccccn1 160888459 538050150 /nfs/dbraw/zinc/05/01/50/538050150.db2.gz HRPCOOQBHPYZTL-GARJFASQSA-N 1 0 190.290 2.388 20 70 AEIDRO C[C@H]([NH2+]C[C@@H]1C[C@H]1C)c1ccccn1 160888605 538051636 /nfs/dbraw/zinc/05/16/36/538051636.db2.gz HRPCOOQBHPYZTL-VWYCJHECSA-N 1 0 190.290 2.388 20 70 AEIDRO CCC[N@H+](CC)Cc1ccc(CO)o1 160962467 538052278 /nfs/dbraw/zinc/05/22/78/538052278.db2.gz BYKFJSYMKDYGOJ-UHFFFAOYSA-N 1 0 197.278 2.004 20 70 AEIDRO CCC(CC)C[N@H+](C)C(C)(C)CO 161046605 538055233 /nfs/dbraw/zinc/05/52/33/538055233.db2.gz CZYOQPJURKIDRX-UHFFFAOYSA-N 1 0 187.327 2.125 20 70 AEIDRO CCC(CC)C[N@H+](C)CC[C@@H](C)O 161046748 538055470 /nfs/dbraw/zinc/05/54/70/538055470.db2.gz QOBUXFUTFTYBRA-SNVBAGLBSA-N 1 0 187.327 2.125 20 70 AEIDRO CC(C)C[NH2+]CC1CCSCC1 161058644 538056027 /nfs/dbraw/zinc/05/60/27/538056027.db2.gz DBBKPFIQIQSHKY-UHFFFAOYSA-N 1 0 187.352 2.375 20 70 AEIDRO CCC(CC)C[N@H+](C)CC[C@H](C)O 161046870 538056858 /nfs/dbraw/zinc/05/68/58/538056858.db2.gz QOBUXFUTFTYBRA-JTQLQIEISA-N 1 0 187.327 2.125 20 70 AEIDRO CC[C@@H](C)C[NH2+]C[C@](C)(O)C(C)C 161499835 538057389 /nfs/dbraw/zinc/05/73/89/538057389.db2.gz WWAOPENMHWTNOG-MNOVXSKESA-N 1 0 187.327 2.029 20 70 AEIDRO CCC(CC)C[N@@H+]1CCC[C@@](C)(O)C1 161293986 538058352 /nfs/dbraw/zinc/05/83/52/538058352.db2.gz HIVLQHSJDGPUIN-GFCCVEGCSA-N 1 0 199.338 2.269 20 70 AEIDRO C[C@@H]([NH2+]CC1CC1)c1cscn1 161152009 538058479 /nfs/dbraw/zinc/05/84/79/538058479.db2.gz YKODHWAZEVEOKM-SSDOTTSWSA-N 1 0 182.292 2.204 20 70 AEIDRO CC[C@@H](C)[N@H+](C)Cc1ccc(CO)o1 161159087 538058506 /nfs/dbraw/zinc/05/85/06/538058506.db2.gz PUJRPXSIEXYWRR-SECBINFHSA-N 1 0 197.278 2.002 20 70 AEIDRO CC[C@H](C)[N@H+](C)Cc1ccc(CO)o1 161159176 538061074 /nfs/dbraw/zinc/06/10/74/538061074.db2.gz PUJRPXSIEXYWRR-VIFPVBQESA-N 1 0 197.278 2.002 20 70 AEIDRO CC[C@H](C)C[NH2+]C[C@@](C)(O)C(C)C 161500140 538059490 /nfs/dbraw/zinc/05/94/90/538059490.db2.gz WWAOPENMHWTNOG-WDEREUQCSA-N 1 0 187.327 2.029 20 70 AEIDRO C[C@H]([NH2+]CC1CC1)c1cscn1 161151918 538060371 /nfs/dbraw/zinc/06/03/71/538060371.db2.gz YKODHWAZEVEOKM-ZETCQYMHSA-N 1 0 182.292 2.204 20 70 AEIDRO CC[C@@H](C)C[NH2+]C[C@@](C)(O)C(C)C 161500021 538060416 /nfs/dbraw/zinc/06/04/16/538060416.db2.gz WWAOPENMHWTNOG-GHMZBOCLSA-N 1 0 187.327 2.029 20 70 AEIDRO CCC(CC)C[N@@H+]1CCC[C@](C)(O)C1 161294117 538060579 /nfs/dbraw/zinc/06/05/79/538060579.db2.gz HIVLQHSJDGPUIN-LBPRGKRZSA-N 1 0 199.338 2.269 20 70 AEIDRO CC[C@H](C)C[NH2+]C[C@](C)(O)C(C)C 161499936 538061111 /nfs/dbraw/zinc/06/11/11/538061111.db2.gz WWAOPENMHWTNOG-QWRGUYRKSA-N 1 0 187.327 2.029 20 70 AEIDRO CCCCCC[N@@H+]1CC[C@@H](O)[C@H](C)C1 159411518 573201967 /nfs/dbraw/zinc/20/19/67/573201967.db2.gz SDIKBBOVKURVFM-VXGBXAGGSA-N 1 0 199.338 2.269 20 70 AEIDRO CC[C@H](C)[NH2+]Cc1ccncc1C 160597339 486975949 /nfs/dbraw/zinc/97/59/49/486975949.db2.gz LPNAAVFYOFUJSO-JTQLQIEISA-N 1 0 178.279 2.278 20 70 AEIDRO CC[NH2+][C@@H](C)C1(OC)CCCCC1 160397428 486974963 /nfs/dbraw/zinc/97/49/63/486974963.db2.gz PUVHYGZLXREVAW-JTQLQIEISA-N 1 0 185.311 2.334 20 70 AEIDRO COc1cc(F)cc(C[NH2+]C2CC2)c1 159669728 486975042 /nfs/dbraw/zinc/97/50/42/486975042.db2.gz RORWEEJNKLVPDM-UHFFFAOYSA-N 1 0 195.237 2.086 20 70 AEIDRO CC[NH2+][C@H](C)C1(OC)CCCCC1 160397545 486975097 /nfs/dbraw/zinc/97/50/97/486975097.db2.gz PUVHYGZLXREVAW-SNVBAGLBSA-N 1 0 185.311 2.334 20 70 AEIDRO CCC[NH2+]Cc1cc(F)cc(OC)c1 159672353 486975102 /nfs/dbraw/zinc/97/51/02/486975102.db2.gz ZLEJOSMDCKQJJI-UHFFFAOYSA-N 1 0 197.253 2.334 20 70 AEIDRO Cc1cnccc1C[NH2+][C@H](C)C1CC1 160599760 486975886 /nfs/dbraw/zinc/97/58/86/486975886.db2.gz ZJRMCJHCSFRWAW-SNVBAGLBSA-N 1 0 190.290 2.278 20 70 AEIDRO CC[C@@H](C)[NH2+]Cc1ccncc1C 160597244 486976149 /nfs/dbraw/zinc/97/61/49/486976149.db2.gz LPNAAVFYOFUJSO-SNVBAGLBSA-N 1 0 178.279 2.278 20 70 AEIDRO Cc1cnccc1C[NH2+]CC(C)C 160599877 486976278 /nfs/dbraw/zinc/97/62/78/486976278.db2.gz GVMYPTGCJZHCLY-UHFFFAOYSA-N 1 0 178.279 2.136 20 70 AEIDRO Cc1cnccc1C[NH2+]CC1CCC1 160597108 486976335 /nfs/dbraw/zinc/97/63/35/486976335.db2.gz NQRBQAZEXSDHLB-UHFFFAOYSA-N 1 0 190.290 2.280 20 70 AEIDRO Cc1cnccc1C[NH2+][C@@H](C)C1CC1 160599656 486976610 /nfs/dbraw/zinc/97/66/10/486976610.db2.gz ZJRMCJHCSFRWAW-JTQLQIEISA-N 1 0 190.290 2.278 20 70 AEIDRO COCC1(C[NH2+]C(C)C)CCCC1 160751608 486977195 /nfs/dbraw/zinc/97/71/95/486977195.db2.gz JDGVFYUOLRTWBZ-UHFFFAOYSA-N 1 0 185.311 2.191 20 70 AEIDRO COCC1(C[NH2+]CC(C)C)CCCC1 160752246 486977516 /nfs/dbraw/zinc/97/75/16/486977516.db2.gz BDQARTHBPPPBNG-UHFFFAOYSA-N 1 0 199.338 2.439 20 70 AEIDRO CCNCC[NH2+]CC1CCCCCC1 161298832 486979554 /nfs/dbraw/zinc/97/95/54/486979554.db2.gz QEOINGRVZFTAOY-UHFFFAOYSA-N 1 0 198.354 2.156 20 70 AEIDRO CC(C)(C)CCCN1CCC[C@@H]([NH3+])C1 217844142 487028207 /nfs/dbraw/zinc/02/82/07/487028207.db2.gz VYEYNBGKJPWRNM-LLVKDONJSA-N 1 0 198.354 2.236 20 70 AEIDRO CO[C@@H]1CCCC[C@H]1[NH2+][C@@H](C)C1CC1 218014719 487029197 /nfs/dbraw/zinc/02/91/97/487029197.db2.gz FNIDZOZTNATDMF-MVWJERBFSA-N 1 0 197.322 2.332 20 70 AEIDRO CCCNC(=[NH2+])NCC(C)(C)C(C)C 218744368 583494059 /nfs/dbraw/zinc/49/40/59/583494059.db2.gz HHFSFPYINBJIQW-UHFFFAOYSA-N 1 0 199.342 2.193 20 70 AEIDRO CC(C)NC(=[NH2+])NCC(C)(C)C(C)C 218744275 583494396 /nfs/dbraw/zinc/49/43/96/583494396.db2.gz XWNJPQXDNMNNRE-UHFFFAOYSA-N 1 0 199.342 2.191 20 70 AEIDRO CC[C@H](C)[N@H+](C)C[C@@H](O)C(C)(C)C 216895909 490067485 /nfs/dbraw/zinc/06/74/85/490067485.db2.gz SBBUZHRECALOSP-VHSXEESVSA-N 1 0 187.327 2.124 20 70 AEIDRO CC[C@@H]1CCC[N@@H+]1C[C@@H](O)C(C)(C)C 216865648 490067547 /nfs/dbraw/zinc/06/75/47/490067547.db2.gz LAOMXZKDXWZJIU-GHMZBOCLSA-N 1 0 199.338 2.268 20 70 AEIDRO CC[C@H]1CCC[N@@H+]1C[C@@H](O)C(C)(C)C 216865677 490067555 /nfs/dbraw/zinc/06/75/55/490067555.db2.gz LAOMXZKDXWZJIU-WDEREUQCSA-N 1 0 199.338 2.268 20 70 AEIDRO C[C@H](O)CC[N@H+](C)[C@@H]1CCC[C@@H](C)C1 216960564 490067571 /nfs/dbraw/zinc/06/75/71/490067571.db2.gz BTCJOSMGVOTPMI-GRYCIOLGSA-N 1 0 199.338 2.268 20 70 AEIDRO CC[C@@H](C)[N@H+](C)C[C@@H](O)C(C)(C)C 216895874 490067658 /nfs/dbraw/zinc/06/76/58/490067658.db2.gz SBBUZHRECALOSP-NXEZZACHSA-N 1 0 187.327 2.124 20 70 AEIDRO CC[C@@H](CCO)[NH2+]CCC(C)(C)C 217698841 490068377 /nfs/dbraw/zinc/06/83/77/490068377.db2.gz UGBYKMPRZZKDTH-JTQLQIEISA-N 1 0 187.327 2.173 20 70 AEIDRO CC[C@H](CCO)[NH2+]CCC(C)(C)C 217698912 490068445 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