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@H](C)[NH2+][C@@H]1C[C@H](C)[N@@H+](C2CC2)C1 157277957 538017887 /nfs/dbraw/zinc/01/78/87/538017887.db2.gz SYSCEVHURYRAOP-GARJFASQSA-N 2 2 194.322 1.776 20 30 ADEDLP C=C[C@H](C)[NH2+][C@@H]1C[C@H](C)[N@H+](C2CC2)C1 157277957 538017893 /nfs/dbraw/zinc/01/78/93/538017893.db2.gz SYSCEVHURYRAOP-GARJFASQSA-N 2 2 194.322 1.776 20 30 ADEDLP C=C[C@H](C)[NH2+][C@@H]1C[C@@H](C)[N@@H+](C2CC2)C1 157277796 538019617 /nfs/dbraw/zinc/01/96/17/538019617.db2.gz SYSCEVHURYRAOP-HBNTYKKESA-N 2 2 194.322 1.776 20 30 ADEDLP C=C[C@H](C)[NH2+][C@@H]1C[C@@H](C)[N@H+](C2CC2)C1 157277796 538019621 /nfs/dbraw/zinc/01/96/21/538019621.db2.gz SYSCEVHURYRAOP-HBNTYKKESA-N 2 2 194.322 1.776 20 30 ADEDLP C=C[C@H](C)[NH2+][C@H]1C[C@@H](C)[N@@H+](C2CC2)C1 157277479 538019790 /nfs/dbraw/zinc/01/97/90/538019790.db2.gz SYSCEVHURYRAOP-AXFHLTTASA-N 2 2 194.322 1.776 20 30 ADEDLP C=C[C@H](C)[NH2+][C@H]1C[C@@H](C)[N@H+](C2CC2)C1 157277479 538019800 /nfs/dbraw/zinc/01/98/00/538019800.db2.gz SYSCEVHURYRAOP-AXFHLTTASA-N 2 2 194.322 1.776 20 30 ADEDLP C=C[C@H](C)[NH2+][C@H]1C[C@H](C)[N@@H+](C2CC2)C1 157277638 538020368 /nfs/dbraw/zinc/02/03/68/538020368.db2.gz SYSCEVHURYRAOP-DCAQKATOSA-N 2 2 194.322 1.776 20 30 ADEDLP C=C[C@H](C)[NH2+][C@H]1C[C@H](C)[N@H+](C2CC2)C1 157277638 538020370 /nfs/dbraw/zinc/02/03/70/538020370.db2.gz SYSCEVHURYRAOP-DCAQKATOSA-N 2 2 194.322 1.776 20 30 ADEDLP C=CCC[C@H](CC)[NH2+]CC[NH+](C)C 379410020 538403392 /nfs/dbraw/zinc/40/33/92/538403392.db2.gz FFSIXWDIFFEVJW-NSHDSACASA-N 2 2 184.327 1.882 20 30 ADEDLP C=CCC[C@@H](CC)[NH2+]CC[NH+](C)C 379410019 538403962 /nfs/dbraw/zinc/40/39/62/538403962.db2.gz FFSIXWDIFFEVJW-LLVKDONJSA-N 2 2 184.327 1.882 20 30 ADEDLP C=C(C)C[N@H+](C)CCn1cc[nH+]c1 388741058 538436839 /nfs/dbraw/zinc/43/68/39/538436839.db2.gz XWOZYHLDWJRIEJ-UHFFFAOYSA-N 2 2 179.267 1.391 20 30 ADEDLP C=C(C)C[N@@H+](C)CCn1cc[nH+]c1 388741058 538436840 /nfs/dbraw/zinc/43/68/40/538436840.db2.gz XWOZYHLDWJRIEJ-UHFFFAOYSA-N 2 2 179.267 1.391 20 30 ADEDLP C=CC[C@H](C)[C@H](C)[NH2+]CC[NH+](C)C 388768115 538437095 /nfs/dbraw/zinc/43/70/95/538437095.db2.gz FZIWIGMHSJMSLQ-QWRGUYRKSA-N 2 2 184.327 1.738 20 30 ADEDLP C=CC[C@H](C)[C@@H](C)[NH2+]CC[NH+](C)C 388768124 538437231 /nfs/dbraw/zinc/43/72/31/538437231.db2.gz FZIWIGMHSJMSLQ-WDEREUQCSA-N 2 2 184.327 1.738 20 30 ADEDLP C=CC[C@@H](C)[C@@H](C)[NH2+]CC[NH+](C)C 388768099 538437373 /nfs/dbraw/zinc/43/73/73/538437373.db2.gz FZIWIGMHSJMSLQ-GHMZBOCLSA-N 2 2 184.327 1.738 20 30 ADEDLP C=CC[C@@H](C)[C@H](C)[NH2+]CC[NH+](C)C 388768107 538437405 /nfs/dbraw/zinc/43/74/05/538437405.db2.gz FZIWIGMHSJMSLQ-MNOVXSKESA-N 2 2 184.327 1.738 20 30 ADEDLP C#C[C@H](CC)[NH2+]Cc1c[nH+]c(C)n1C 689733411 757348326 /nfs/dbraw/zinc/34/83/26/757348326.db2.gz ZHWHWBKGONZWSV-SNVBAGLBSA-N 2 2 191.278 1.230 20 30 ADEDLP C#C[C@@H](CC)[NH2+]Cc1c[nH+]c(C)n1C 689733410 757351662 /nfs/dbraw/zinc/35/16/62/757351662.db2.gz ZHWHWBKGONZWSV-JTQLQIEISA-N 2 2 191.278 1.230 20 30 ADEDLP C#CCCC[NH2+]C(C)(C)C[NH+](C)C 308631475 573587248 /nfs/dbraw/zinc/58/72/48/573587248.db2.gz MWXRSFVOZUOOND-UHFFFAOYSA-N 2 2 182.311 1.330 20 30 ADEDLP C=CCCOCC[NH2+]Cc1c[nH+]c[nH]1 126689389 573628531 /nfs/dbraw/zinc/62/85/31/573628531.db2.gz ZKFQLFAXFOVCAM-UHFFFAOYSA-N 2 2 195.266 1.092 20 30 ADEDLP N#C[C@H]1CC[C@@H]([NH2+][C@H]2CCC[NH2+]C2)C1 1246119487 765191271 /nfs/dbraw/zinc/19/12/71/765191271.db2.gz FPVIYCHSODEFCW-AXFHLTTASA-N 2 2 193.294 1.020 20 30 ADEDLP C#CCC[NH+]1[C@H]2CC[C@@H]1C[N@H+](C)CC2 717459748 674047855 /nfs/dbraw/zinc/04/78/55/674047855.db2.gz UTUADIOCCDOJBV-NWDGAFQWSA-N 2 2 192.306 1.178 20 30 ADEDLP C#CCC[NH+]1[C@H]2CC[C@@H]1C[N@@H+](C)CC2 717459748 674047857 /nfs/dbraw/zinc/04/78/57/674047857.db2.gz UTUADIOCCDOJBV-NWDGAFQWSA-N 2 2 192.306 1.178 20 30 ADEDLP C#CCC[N@@H+]1[C@H]2CC[C@@H]1C[NH+](C)CC2 717459748 674047859 /nfs/dbraw/zinc/04/78/59/674047859.db2.gz UTUADIOCCDOJBV-NWDGAFQWSA-N 2 2 192.306 1.178 20 30 ADEDLP C#CCC[N@H+]1[C@H]2CC[C@@H]1C[NH+](C)CC2 717459748 674047861 /nfs/dbraw/zinc/04/78/61/674047861.db2.gz UTUADIOCCDOJBV-NWDGAFQWSA-N 2 2 192.306 1.178 20 30 ADEDLP C[C@@H]1C[N@H+](CCC(C)(C)C#N)C[C@H]1[NH3+] 300046922 1169458316 /nfs/dbraw/zinc/45/83/16/1169458316.db2.gz BCJIEYIKRPCESQ-NXEZZACHSA-N 2 2 195.310 1.205 20 30 ADEDLP C[C@@H]1C[N@@H+](CCC(C)(C)C#N)C[C@H]1[NH3+] 300046922 1169458323 /nfs/dbraw/zinc/45/83/23/1169458323.db2.gz BCJIEYIKRPCESQ-NXEZZACHSA-N 2 2 195.310 1.205 20 30 ADEDLP C=CC[NH+]1CCC([NH+](CC)CC)CC1 1317880684 1170196124 /nfs/dbraw/zinc/19/61/24/1170196124.db2.gz OAHYYKABCXYFHJ-UHFFFAOYSA-N 2 2 196.338 1.979 20 30 ADEDLP C=CC[C@@H]1CC[N@@H+]1C[C@H]1CCC[NH2+]1 1574900395 1170685105 /nfs/dbraw/zinc/68/51/05/1170685105.db2.gz YHSZTJBZFVNSCN-GHMZBOCLSA-N 2 2 180.295 1.389 20 30 ADEDLP C=CC[C@@H]1CC[N@H+]1C[C@H]1CCC[NH2+]1 1574900395 1170685108 /nfs/dbraw/zinc/68/51/08/1170685108.db2.gz YHSZTJBZFVNSCN-GHMZBOCLSA-N 2 2 180.295 1.389 20 30 ADEDLP C=C(CC)C[N@@H+]1CC[C@]12CCC[NH2+]C2 1574848861 1170685484 /nfs/dbraw/zinc/68/54/84/1170685484.db2.gz FVBWVLVMIBRWGV-LBPRGKRZSA-N 2 2 194.322 1.781 20 30 ADEDLP C=C(CC)C[N@H+]1CC[C@]12CCC[NH2+]C2 1574848861 1170685487 /nfs/dbraw/zinc/68/54/87/1170685487.db2.gz FVBWVLVMIBRWGV-LBPRGKRZSA-N 2 2 194.322 1.781 20 30 ADEDLP C=C(CC)C[N@@H+]1CC[C@@]12CCC[NH2+]C2 1574848859 1170685589 /nfs/dbraw/zinc/68/55/89/1170685589.db2.gz FVBWVLVMIBRWGV-GFCCVEGCSA-N 2 2 194.322 1.781 20 30 ADEDLP C=C(CC)C[N@H+]1CC[C@@]12CCC[NH2+]C2 1574848859 1170685593 /nfs/dbraw/zinc/68/55/93/1170685593.db2.gz FVBWVLVMIBRWGV-GFCCVEGCSA-N 2 2 194.322 1.781 20 30 ADEDLP C=CC[C@H]1CC[N@@H+]1C[C@H]1CCC[NH2+]1 1574900396 1170685719 /nfs/dbraw/zinc/68/57/19/1170685719.db2.gz YHSZTJBZFVNSCN-MNOVXSKESA-N 2 2 180.295 1.389 20 30 ADEDLP C=CC[C@H]1CC[N@H+]1C[C@H]1CCC[NH2+]1 1574900396 1170685721 /nfs/dbraw/zinc/68/57/21/1170685721.db2.gz YHSZTJBZFVNSCN-MNOVXSKESA-N 2 2 180.295 1.389 20 30 ADEDLP CC[C@@H](CC#N)[NH2+]C[C@@H]1C[NH2+]C[C@H]1C 1577042860 1170712855 /nfs/dbraw/zinc/71/28/55/1170712855.db2.gz WOBJRZMNFQNZQO-VWYCJHECSA-N 2 2 195.310 1.124 20 30 ADEDLP CC[C@H](CC#N)[NH2+]C[C@@H]1C[NH2+]C[C@H]1C 1577042859 1170713521 /nfs/dbraw/zinc/71/35/21/1170713521.db2.gz WOBJRZMNFQNZQO-OUAUKWLOSA-N 2 2 195.310 1.124 20 30 ADEDLP CC[N@H+](C[C@H]1CC[C@@H]([NH3+])C1)[C@H](C)C#N 1577734084 1170720286 /nfs/dbraw/zinc/72/02/86/1170720286.db2.gz FFEGSIRUHQIWSB-OUAUKWLOSA-N 2 2 195.310 1.348 20 30 ADEDLP CC[N@@H+](C[C@H]1CC[C@@H]([NH3+])C1)[C@H](C)C#N 1577734084 1170720290 /nfs/dbraw/zinc/72/02/90/1170720290.db2.gz FFEGSIRUHQIWSB-OUAUKWLOSA-N 2 2 195.310 1.348 20 30 ADEDLP CC[N@H+](C[C@H]1CC[C@@H]([NH3+])C1)[C@@H](C)C#N 1577734083 1170721140 /nfs/dbraw/zinc/72/11/40/1170721140.db2.gz FFEGSIRUHQIWSB-GARJFASQSA-N 2 2 195.310 1.348 20 30 ADEDLP CC[N@@H+](C[C@H]1CC[C@@H]([NH3+])C1)[C@@H](C)C#N 1577734083 1170721145 /nfs/dbraw/zinc/72/11/45/1170721145.db2.gz FFEGSIRUHQIWSB-GARJFASQSA-N 2 2 195.310 1.348 20 30 ADEDLP C[C@H]1[NH2+]CC[C@@H]1[NH2+][C@@H]1CC[C@@H](C#N)C1 1579505095 1170736545 /nfs/dbraw/zinc/73/65/45/1170736545.db2.gz JHAPCZJQCZTABJ-DBIOUOCHSA-N 2 2 193.294 1.019 20 30 ADEDLP C[C@H]1[NH2+]CC[C@@H]1[NH2+][C@H]1CC[C@H](C#N)C1 1579505096 1170738656 /nfs/dbraw/zinc/73/86/56/1170738656.db2.gz JHAPCZJQCZTABJ-RCWTZXSCSA-N 2 2 193.294 1.019 20 30 ADEDLP C[C@H]1[NH2+]CC[C@@H]1[NH2+][C@@H]1CC[C@H](C#N)C1 1579505097 1170737687 /nfs/dbraw/zinc/73/76/87/1170737687.db2.gz JHAPCZJQCZTABJ-YTWAJWBKSA-N 2 2 193.294 1.019 20 30 ADEDLP C[C@H]1[NH2+]CC[C@@H]1[NH2+][C@H]1CC[C@@H](C#N)C1 1579505098 1170738682 /nfs/dbraw/zinc/73/86/82/1170738682.db2.gz JHAPCZJQCZTABJ-ZNSHCXBVSA-N 2 2 193.294 1.019 20 30 ADEDLP N#C[C@H]1CC[C@@H]([NH2+][C@@H]2CCC[NH2+]C2)C1 1580056009 1170744936 /nfs/dbraw/zinc/74/49/36/1170744936.db2.gz FPVIYCHSODEFCW-HBNTYKKESA-N 2 2 193.294 1.020 20 30 ADEDLP C=C(Cl)C[N@H+]1CC[C@@H](C[NH2+]C)C1 70799765 571757244 /nfs/dbraw/zinc/75/72/44/571757244.db2.gz VVNBQXDXNZSYCY-VIFPVBQESA-N 2 2 188.702 1.280 20 30 ADEDLP C=C(Cl)C[N@@H+]1CC[C@@H](C[NH2+]C)C1 70799765 571757246 /nfs/dbraw/zinc/75/72/46/571757246.db2.gz VVNBQXDXNZSYCY-VIFPVBQESA-N 2 2 188.702 1.280 20 30 ADEDLP C=CC[C@H](C)[C@H](C)[NH2+][C@H]1CC[N@H+](C)C1 252712486 571942998 /nfs/dbraw/zinc/94/29/98/571942998.db2.gz MOTSTQCIZZSTEH-SRVKXCTJSA-N 2 2 196.338 1.881 20 30 ADEDLP C=CC[C@H](C)[C@H](C)[NH2+][C@H]1CC[N@@H+](C)C1 252712486 571943001 /nfs/dbraw/zinc/94/30/01/571943001.db2.gz MOTSTQCIZZSTEH-SRVKXCTJSA-N 2 2 196.338 1.881 20 30 ADEDLP C#C[C@@H]([NH2+]Cc1c[nH+]c[nH]1)C(C)C 300948619 572123536 /nfs/dbraw/zinc/12/35/36/572123536.db2.gz PKZNLQSKXLHATC-SNVBAGLBSA-N 2 2 177.251 1.157 20 30 ADEDLP C#C[C@H]([NH2+]Cc1c[nH+]c[nH]1)C(C)C 300948618 572124086 /nfs/dbraw/zinc/12/40/86/572124086.db2.gz PKZNLQSKXLHATC-JTQLQIEISA-N 2 2 177.251 1.157 20 30 ADEDLP C#C[C@@H](C)[NH2+]C1CC[NH+](C2CC2)CC1 307522300 572551056 /nfs/dbraw/zinc/55/10/56/572551056.db2.gz XWHMDWYMATVRBH-SNVBAGLBSA-N 2 2 192.306 1.225 20 30 ADEDLP C#C[C@H](C)[NH2+]C1CC[NH+](C2CC2)CC1 307522298 572554889 /nfs/dbraw/zinc/55/48/89/572554889.db2.gz XWHMDWYMATVRBH-JTQLQIEISA-N 2 2 192.306 1.225 20 30 ADEDLP CC[N@H+](CCC#N)C[C@@H]1CCC[NH2+]C1 87647810 572642481 /nfs/dbraw/zinc/64/24/81/572642481.db2.gz PZFUOVRVXUCGED-LLVKDONJSA-N 2 2 195.310 1.222 20 30 ADEDLP CC[N@@H+](CCC#N)C[C@@H]1CCC[NH2+]C1 87647810 572642486 /nfs/dbraw/zinc/64/24/86/572642486.db2.gz PZFUOVRVXUCGED-LLVKDONJSA-N 2 2 195.310 1.222 20 30 ADEDLP CC[C@@H](CC#N)[NH2+]C[C@@H]1CCC[NH2+]C1 87647125 572643455 /nfs/dbraw/zinc/64/34/55/572643455.db2.gz JYUABGVKXKVCPM-MNOVXSKESA-N 2 2 195.310 1.268 20 30 ADEDLP C[C@@H](C#N)C[N@H+](C)C[C@@H]1CCC[NH2+]C1 87647815 572645099 /nfs/dbraw/zinc/64/50/99/572645099.db2.gz UGJSPAVZOXWNKS-WDEREUQCSA-N 2 2 195.310 1.077 20 30 ADEDLP C[C@@H](C#N)C[N@@H+](C)C[C@@H]1CCC[NH2+]C1 87647815 572645102 /nfs/dbraw/zinc/64/51/02/572645102.db2.gz UGJSPAVZOXWNKS-WDEREUQCSA-N 2 2 195.310 1.077 20 30 ADEDLP C[C@H](C#N)C[N@H+](C)C[C@@H]1CCC[NH2+]C1 87647813 572644775 /nfs/dbraw/zinc/64/47/75/572644775.db2.gz UGJSPAVZOXWNKS-GHMZBOCLSA-N 2 2 195.310 1.077 20 30 ADEDLP C[C@H](C#N)C[N@@H+](C)C[C@@H]1CCC[NH2+]C1 87647813 572644776 /nfs/dbraw/zinc/64/47/76/572644776.db2.gz UGJSPAVZOXWNKS-GHMZBOCLSA-N 2 2 195.310 1.077 20 30 ADEDLP C[C@H](CC#N)[N@H+](C)C[C@@H]1CCC[NH2+]C1 87647871 572645474 /nfs/dbraw/zinc/64/54/74/572645474.db2.gz ODFGHALTFVNUMP-GHMZBOCLSA-N 2 2 195.310 1.220 20 30 ADEDLP C[C@H](CC#N)[N@@H+](C)C[C@@H]1CCC[NH2+]C1 87647871 572645477 /nfs/dbraw/zinc/64/54/77/572645477.db2.gz ODFGHALTFVNUMP-GHMZBOCLSA-N 2 2 195.310 1.220 20 30 ADEDLP CC[C@H](CC#N)[NH2+]C[C@@H]1CCC[NH2+]C1 87647127 572645709 /nfs/dbraw/zinc/64/57/09/572645709.db2.gz JYUABGVKXKVCPM-GHMZBOCLSA-N 2 2 195.310 1.268 20 30 ADEDLP C[C@@H](CC#N)[N@H+](C)C[C@@H]1CCC[NH2+]C1 87647869 572645717 /nfs/dbraw/zinc/64/57/17/572645717.db2.gz ODFGHALTFVNUMP-WDEREUQCSA-N 2 2 195.310 1.220 20 30 ADEDLP C[C@@H](CC#N)[N@@H+](C)C[C@@H]1CCC[NH2+]C1 87647869 572645722 /nfs/dbraw/zinc/64/57/22/572645722.db2.gz ODFGHALTFVNUMP-WDEREUQCSA-N 2 2 195.310 1.220 20 30 ADEDLP C#C[C@@H]([NH2+]C1CC[NH+](C)CC1)C(C)C 301016368 572660367 /nfs/dbraw/zinc/66/03/67/572660367.db2.gz ZSAUFWVHLXNWFT-GFCCVEGCSA-N 2 2 194.322 1.328 20 30 ADEDLP C=CC[C@H](C)[C@@H](C)[NH2+][C@H]1CC[N@H+](C)C1 252712487 572677308 /nfs/dbraw/zinc/67/73/08/572677308.db2.gz MOTSTQCIZZSTEH-TUAOUCFPSA-N 2 2 196.338 1.881 20 30 ADEDLP C=CC[C@H](C)[C@@H](C)[NH2+][C@H]1CC[N@@H+](C)C1 252712487 572677310 /nfs/dbraw/zinc/67/73/10/572677310.db2.gz MOTSTQCIZZSTEH-TUAOUCFPSA-N 2 2 196.338 1.881 20 30 ADEDLP C=CCCC[NH2+]Cc1c[nH+]c[nH]1 307941642 572805969 /nfs/dbraw/zinc/80/59/69/572805969.db2.gz CLQZBQRCCGLQSL-UHFFFAOYSA-N 2 2 165.240 1.466 20 30 ADEDLP C=CC[N@@H+](C)C[C@H]([NH3+])CC(F)F 308135380 572817524 /nfs/dbraw/zinc/81/75/24/572817524.db2.gz ZOBXCDPCBPZABE-SSDOTTSWSA-N 2 2 178.226 1.087 20 30 ADEDLP C=CC[N@H+](C)C[C@H]([NH3+])CC(F)F 308135380 572817530 /nfs/dbraw/zinc/81/75/30/572817530.db2.gz ZOBXCDPCBPZABE-SSDOTTSWSA-N 2 2 178.226 1.087 20 30 ADEDLP C=CC[N@@H+](C)C[C@@H]([NH3+])CC(F)F 308135381 572818841 /nfs/dbraw/zinc/81/88/41/572818841.db2.gz ZOBXCDPCBPZABE-ZETCQYMHSA-N 2 2 178.226 1.087 20 30 ADEDLP C=CC[N@H+](C)C[C@@H]([NH3+])CC(F)F 308135381 572818844 /nfs/dbraw/zinc/81/88/44/572818844.db2.gz ZOBXCDPCBPZABE-ZETCQYMHSA-N 2 2 178.226 1.087 20 30 ADEDLP C=C(Cl)C[N@H+]1CC[C@@](C)(C[NH3+])C1 306902614 572823824 /nfs/dbraw/zinc/82/38/24/572823824.db2.gz QVPKAUCFFMOQLF-VIFPVBQESA-N 2 2 188.702 1.410 20 30 ADEDLP C=C(Cl)C[N@@H+]1CC[C@@](C)(C[NH3+])C1 306902614 572823828 /nfs/dbraw/zinc/82/38/28/572823828.db2.gz QVPKAUCFFMOQLF-VIFPVBQESA-N 2 2 188.702 1.410 20 30 ADEDLP C=CC[C@@H](CC)[NH2+]Cc1c[nH+]c[nH]1 308248183 573046376 /nfs/dbraw/zinc/04/63/76/573046376.db2.gz YYAWTMUEFFBUCH-SECBINFHSA-N 2 2 179.267 1.854 20 30 ADEDLP CC(C)(C#N)C[NH2+]C[C@@H]1CCC[NH2+]C1 129224644 573261639 /nfs/dbraw/zinc/26/16/39/573261639.db2.gz LDAGEKOHEHDSDI-SNVBAGLBSA-N 2 2 195.310 1.125 20 30 ADEDLP C#C[C@H]([NH2+]Cc1c[nH+]c[nH]1)C(C)(C)C 308555564 573339477 /nfs/dbraw/zinc/33/94/77/573339477.db2.gz ZEHOMSXDDXMKIX-JTQLQIEISA-N 2 2 191.278 1.547 20 30 ADEDLP C#C[C@@H]([NH2+]Cc1c[nH+]c[nH]1)C(C)(C)C 308555565 573342805 /nfs/dbraw/zinc/34/28/05/573342805.db2.gz ZEHOMSXDDXMKIX-SNVBAGLBSA-N 2 2 191.278 1.547 20 30 ADEDLP N#CCCCC[NH2+]Cc1c[nH+]c[nH]1 393541333 573605993 /nfs/dbraw/zinc/60/59/93/573605993.db2.gz ZZHSJSNWYUTHSC-UHFFFAOYSA-N 2 2 178.239 1.193 20 30 ADEDLP C=CC[N@H+](C[C@H]1CCC[NH2+]1)C1CC1 131672479 573923426 /nfs/dbraw/zinc/92/34/26/573923426.db2.gz VVVMHQSXTLPYHD-SNVBAGLBSA-N 2 2 180.295 1.389 20 30 ADEDLP C=CC[N@@H+](C[C@H]1CCC[NH2+]1)C1CC1 131672479 573923429 /nfs/dbraw/zinc/92/34/29/573923429.db2.gz VVVMHQSXTLPYHD-SNVBAGLBSA-N 2 2 180.295 1.389 20 30 ADEDLP C=CC[NH+](CC=C)CCn1cc[nH+]c1 674709730 486809803 /nfs/dbraw/zinc/80/98/03/486809803.db2.gz WUHZGQNZJQUOGV-UHFFFAOYSA-N 2 2 191.278 1.557 20 30 ADEDLP C=C(C)C[N@H+](CC)CCn1cc[nH+]c1 674782471 486812288 /nfs/dbraw/zinc/81/22/88/486812288.db2.gz INODPRQWXQASRF-UHFFFAOYSA-N 2 2 193.294 1.781 20 30 ADEDLP C=C(C)C[N@@H+](CC)CCn1cc[nH+]c1 674782471 486812293 /nfs/dbraw/zinc/81/22/93/486812293.db2.gz INODPRQWXQASRF-UHFFFAOYSA-N 2 2 193.294 1.781 20 30 ADEDLP C=C(C)C[N@H+](C)CCCn1cc[nH+]c1 676222598 486858631 /nfs/dbraw/zinc/85/86/31/486858631.db2.gz RMMNVPXSFWLDBF-UHFFFAOYSA-N 2 2 193.294 1.781 20 30 ADEDLP C=C(C)C[N@@H+](C)CCCn1cc[nH+]c1 676222598 486858636 /nfs/dbraw/zinc/85/86/36/486858636.db2.gz RMMNVPXSFWLDBF-UHFFFAOYSA-N 2 2 193.294 1.781 20 30 ADEDLP C=CCCC[N@@H+](C)CCn1cc[nH+]c1 677984936 486910790 /nfs/dbraw/zinc/91/07/90/486910790.db2.gz NYNDOTPIHQQQLG-UHFFFAOYSA-N 2 2 193.294 1.781 20 30 ADEDLP C=CCCC[N@H+](C)CCn1cc[nH+]c1 677984936 486910793 /nfs/dbraw/zinc/91/07/93/486910793.db2.gz NYNDOTPIHQQQLG-UHFFFAOYSA-N 2 2 193.294 1.781 20 30 ADEDLP CC#CC[N@H+](C)CCCn1cc[nH+]c1 678721939 486946087 /nfs/dbraw/zinc/94/60/87/486946087.db2.gz QBQHIULZHIILJM-UHFFFAOYSA-N 2 2 191.278 1.228 20 30 ADEDLP CC#CC[N@@H+](C)CCCn1cc[nH+]c1 678721939 486946092 /nfs/dbraw/zinc/94/60/92/486946092.db2.gz QBQHIULZHIILJM-UHFFFAOYSA-N 2 2 191.278 1.228 20 30 ADEDLP C=CCC[N@H+](C)CCCn1cc[nH+]c1 678721965 486946168 /nfs/dbraw/zinc/94/61/68/486946168.db2.gz RLFHPUAWZAHNJT-UHFFFAOYSA-N 2 2 193.294 1.781 20 30 ADEDLP C=CCC[N@@H+](C)CCCn1cc[nH+]c1 678721965 486946171 /nfs/dbraw/zinc/94/61/71/486946171.db2.gz RLFHPUAWZAHNJT-UHFFFAOYSA-N 2 2 193.294 1.781 20 30 ADEDLP C=CC[N@H+](C)CCn1cc[nH+]c1 681696953 487033866 /nfs/dbraw/zinc/03/38/66/487033866.db2.gz YPWDFKWZILKDPX-UHFFFAOYSA-N 2 2 165.240 1.001 20 30 ADEDLP C=CC[N@@H+](C)CCn1cc[nH+]c1 681696953 487033870 /nfs/dbraw/zinc/03/38/70/487033870.db2.gz YPWDFKWZILKDPX-UHFFFAOYSA-N 2 2 165.240 1.001 20 30 ADEDLP C=CCC[N@@H+](C)CCn1cc[nH+]c1 682435206 487059126 /nfs/dbraw/zinc/05/91/26/487059126.db2.gz MVONOQAJRQDCMF-UHFFFAOYSA-N 2 2 179.267 1.391 20 30 ADEDLP C=CCC[N@H+](C)CCn1cc[nH+]c1 682435206 487059129 /nfs/dbraw/zinc/05/91/29/487059129.db2.gz MVONOQAJRQDCMF-UHFFFAOYSA-N 2 2 179.267 1.391 20 30 ADEDLP C=CCC[NH2+][C@@H]1C[C@@H](C)[N@@H+](C2CC2)C1 229936523 487069516 /nfs/dbraw/zinc/06/95/16/487069516.db2.gz UEBIXMSVVWDZMC-GHMZBOCLSA-N 2 2 194.322 1.777 20 30 ADEDLP C=CCC[NH2+][C@@H]1C[C@@H](C)[N@H+](C2CC2)C1 229936523 487069521 /nfs/dbraw/zinc/06/95/21/487069521.db2.gz UEBIXMSVVWDZMC-GHMZBOCLSA-N 2 2 194.322 1.777 20 30 ADEDLP C=CCC[NH2+][C@@H]1C[C@H](C)[N@@H+](C2CC2)C1 229936531 487070019 /nfs/dbraw/zinc/07/00/19/487070019.db2.gz UEBIXMSVVWDZMC-WDEREUQCSA-N 2 2 194.322 1.777 20 30 ADEDLP C=CCC[NH2+][C@@H]1C[C@H](C)[N@H+](C2CC2)C1 229936531 487070024 /nfs/dbraw/zinc/07/00/24/487070024.db2.gz UEBIXMSVVWDZMC-WDEREUQCSA-N 2 2 194.322 1.777 20 30 ADEDLP C=CCC[NH2+][C@H]1C[C@@H](C)[N@@H+](C2CC2)C1 229936509 487070049 /nfs/dbraw/zinc/07/00/49/487070049.db2.gz UEBIXMSVVWDZMC-MNOVXSKESA-N 2 2 194.322 1.777 20 30 ADEDLP C=CCC[NH2+][C@H]1C[C@@H](C)[N@H+](C2CC2)C1 229936509 487070055 /nfs/dbraw/zinc/07/00/55/487070055.db2.gz UEBIXMSVVWDZMC-MNOVXSKESA-N 2 2 194.322 1.777 20 30 ADEDLP C=CCC[NH2+][C@H]1C[C@H](C)[N@@H+](C2CC2)C1 229936515 487070262 /nfs/dbraw/zinc/07/02/62/487070262.db2.gz UEBIXMSVVWDZMC-QWRGUYRKSA-N 2 2 194.322 1.777 20 30 ADEDLP C=CCC[NH2+][C@H]1C[C@H](C)[N@H+](C2CC2)C1 229936515 487070266 /nfs/dbraw/zinc/07/02/66/487070266.db2.gz UEBIXMSVVWDZMC-QWRGUYRKSA-N 2 2 194.322 1.777 20 30 ADEDLP CC#CC[N@H+](C)CCC[NH+]1CCCC1 685004182 487139854 /nfs/dbraw/zinc/13/98/54/487139854.db2.gz JDBXWZRGHGXCFR-UHFFFAOYSA-N 2 2 194.322 1.427 20 30 ADEDLP CC#CC[N@@H+](C)CCC[NH+]1CCCC1 685004182 487139858 /nfs/dbraw/zinc/13/98/58/487139858.db2.gz JDBXWZRGHGXCFR-UHFFFAOYSA-N 2 2 194.322 1.427 20 30 ADEDLP C=C(C)C[N@@H+](C)CCc1c[nH+]cn1C 685418160 487145174 /nfs/dbraw/zinc/14/51/74/487145174.db2.gz VTFVXVFTDVIKIY-UHFFFAOYSA-N 2 2 193.294 1.471 20 30 ADEDLP C=C(C)C[N@H+](C)CCc1c[nH+]cn1C 685418160 487145179 /nfs/dbraw/zinc/14/51/79/487145179.db2.gz VTFVXVFTDVIKIY-UHFFFAOYSA-N 2 2 193.294 1.471 20 30 ADEDLP C=CCCC[NH2+]C(C)(C)C[NH+](C)C 308632880 487205078 /nfs/dbraw/zinc/20/50/78/487205078.db2.gz SRVKYWGNZZGGPJ-UHFFFAOYSA-N 2 2 184.327 1.882 20 30 ADEDLP C=C(CC)C[NH2+]C(C)(C)C[NH+](C)C 308634432 487205102 /nfs/dbraw/zinc/20/51/02/487205102.db2.gz YRITWJFKIQNJQK-UHFFFAOYSA-N 2 2 184.327 1.882 20 30 ADEDLP C=C(C)CC[NH2+]C(C)(C)C[NH+](C)C 308630430 487205133 /nfs/dbraw/zinc/20/51/33/487205133.db2.gz GNFZMLWXQFUIFZ-UHFFFAOYSA-N 2 2 184.327 1.882 20 30 ADEDLP C=CCC[NH2+]C(C)(C)C[NH+](C)C 308632978 487205249 /nfs/dbraw/zinc/20/52/49/487205249.db2.gz UPERTKFZHTUDLM-UHFFFAOYSA-N 2 2 170.300 1.492 20 30 ADEDLP C=C(C)C[NH2+]C(C)(C)C[NH+](C)C 308634605 487205810 /nfs/dbraw/zinc/20/58/10/487205810.db2.gz ZXXMMJOUVMCLPI-UHFFFAOYSA-N 2 2 170.300 1.492 20 30 ADEDLP C=CCC[N@@H+](C)Cc1c[nH+]c(C)n1C 668040402 487359115 /nfs/dbraw/zinc/35/91/15/487359115.db2.gz VWUBOYUNHBPIGX-UHFFFAOYSA-N 2 2 193.294 1.736 20 30 ADEDLP C=CCC[N@H+](C)Cc1c[nH+]c(C)n1C 668040402 487359117 /nfs/dbraw/zinc/35/91/17/487359117.db2.gz VWUBOYUNHBPIGX-UHFFFAOYSA-N 2 2 193.294 1.736 20 30 ADEDLP C=C[C@H](C)[NH2+][C@H]1C[N@@H+](C2CC2)C[C@@H]1C 393679710 582492342 /nfs/dbraw/zinc/49/23/42/582492342.db2.gz UKSCDGKWEXSLIK-NHCYSSNCSA-N 2 2 194.322 1.633 20 30 ADEDLP C=C[C@H](C)[NH2+][C@H]1C[N@H+](C2CC2)C[C@@H]1C 393679710 582492344 /nfs/dbraw/zinc/49/23/44/582492344.db2.gz UKSCDGKWEXSLIK-NHCYSSNCSA-N 2 2 194.322 1.633 20 30 ADEDLP C=C[C@H](C)[NH2+][C@@H]1C[N@@H+](C2CC2)C[C@H]1C 393679709 582492646 /nfs/dbraw/zinc/49/26/46/582492646.db2.gz UKSCDGKWEXSLIK-JFGNBEQYSA-N 2 2 194.322 1.633 20 30 ADEDLP C=C[C@H](C)[NH2+][C@@H]1C[N@H+](C2CC2)C[C@H]1C 393679709 582492649 /nfs/dbraw/zinc/49/26/49/582492649.db2.gz UKSCDGKWEXSLIK-JFGNBEQYSA-N 2 2 194.322 1.633 20 30 ADEDLP C=C[C@H](C)[NH2+][C@@H]1C[N@@H+](C2CC2)C[C@@H]1C 393679708 582492728 /nfs/dbraw/zinc/49/27/28/582492728.db2.gz UKSCDGKWEXSLIK-JBLDHEPKSA-N 2 2 194.322 1.633 20 30 ADEDLP C=C[C@H](C)[NH2+][C@@H]1C[N@H+](C2CC2)C[C@@H]1C 393679708 582492729 /nfs/dbraw/zinc/49/27/29/582492729.db2.gz UKSCDGKWEXSLIK-JBLDHEPKSA-N 2 2 194.322 1.633 20 30 ADEDLP CC(C)(CC#N)C[NH2+]Cc1c[nH+]c[nH]1 894988126 582522489 /nfs/dbraw/zinc/52/24/89/582522489.db2.gz XQLDGKGFCVXZKU-UHFFFAOYSA-N 2 2 192.266 1.439 20 30 ADEDLP C=CCC[N@H+]1CCC[C@@H]2CC[C@@]21C[NH3+] 903797956 582627028 /nfs/dbraw/zinc/62/70/28/582627028.db2.gz LNPNGWDCNKDANM-VXGBXAGGSA-N 2 2 194.322 1.766 20 30 ADEDLP C=CCC[N@H+]1CCC[C@@H]2CC[C@]21C[NH3+] 903797953 582626980 /nfs/dbraw/zinc/62/69/80/582626980.db2.gz LNPNGWDCNKDANM-NEPJUHHUSA-N 2 2 194.322 1.766 20 30 ADEDLP C=CCC[N@@H+]1CCC[C@@H]2CC[C@@]21C[NH3+] 903797956 582627030 /nfs/dbraw/zinc/62/70/30/582627030.db2.gz LNPNGWDCNKDANM-VXGBXAGGSA-N 2 2 194.322 1.766 20 30 ADEDLP C=CCC[N@@H+]1CCC[C@@H]2CC[C@]21C[NH3+] 903797953 582626982 /nfs/dbraw/zinc/62/69/82/582626982.db2.gz LNPNGWDCNKDANM-NEPJUHHUSA-N 2 2 194.322 1.766 20 30 ADEDLP C=CCC[N@H+]1CCC[C@H]2CC[C@]21C[NH3+] 903797955 582627007 /nfs/dbraw/zinc/62/70/07/582627007.db2.gz LNPNGWDCNKDANM-RYUDHWBXSA-N 2 2 194.322 1.766 20 30 ADEDLP C=CCC[N@@H+]1CCC[C@H]2CC[C@]21C[NH3+] 903797955 582627009 /nfs/dbraw/zinc/62/70/09/582627009.db2.gz LNPNGWDCNKDANM-RYUDHWBXSA-N 2 2 194.322 1.766 20 30 ADEDLP C=CCC[N@H+]1CCC[C@H]2CC[C@@]21C[NH3+] 903797954 582627595 /nfs/dbraw/zinc/62/75/95/582627595.db2.gz LNPNGWDCNKDANM-NWDGAFQWSA-N 2 2 194.322 1.766 20 30 ADEDLP C=CCC[N@@H+]1CCC[C@H]2CC[C@@]21C[NH3+] 903797954 582627596 /nfs/dbraw/zinc/62/75/96/582627596.db2.gz LNPNGWDCNKDANM-NWDGAFQWSA-N 2 2 194.322 1.766 20 30 ADEDLP C#CC[NH+]1CCC(n2cc[nH+]c2)CC1 732204321 582675325 /nfs/dbraw/zinc/67/53/25/582675325.db2.gz IRCACKLDUQEGDK-UHFFFAOYSA-N 2 2 189.262 1.153 20 30 ADEDLP C#CC[N@H+](C)CC[C@H]1CCCC[NH+]1C 743855373 582737662 /nfs/dbraw/zinc/73/76/62/582737662.db2.gz NAUIJLJJHLGTTP-GFCCVEGCSA-N 2 2 194.322 1.426 20 30 ADEDLP C#CC[N@@H+](C)CC[C@H]1CCCC[NH+]1C 743855373 582737664 /nfs/dbraw/zinc/73/76/64/582737664.db2.gz NAUIJLJJHLGTTP-GFCCVEGCSA-N 2 2 194.322 1.426 20 30 ADEDLP C#CC[NH+](C)CC[C@H]1CCCC[N@@H+]1C 743855373 582737665 /nfs/dbraw/zinc/73/76/65/582737665.db2.gz NAUIJLJJHLGTTP-GFCCVEGCSA-N 2 2 194.322 1.426 20 30 ADEDLP C#CC[NH+](C)CC[C@H]1CCCC[N@H+]1C 743855373 582737667 /nfs/dbraw/zinc/73/76/67/582737667.db2.gz NAUIJLJJHLGTTP-GFCCVEGCSA-N 2 2 194.322 1.426 20 30 ADEDLP C#CC[N@H+](C)CC[C@@H]1CCCC[NH+]1C 743855374 582738424 /nfs/dbraw/zinc/73/84/24/582738424.db2.gz NAUIJLJJHLGTTP-LBPRGKRZSA-N 2 2 194.322 1.426 20 30 ADEDLP C#CC[N@@H+](C)CC[C@@H]1CCCC[NH+]1C 743855374 582738427 /nfs/dbraw/zinc/73/84/27/582738427.db2.gz NAUIJLJJHLGTTP-LBPRGKRZSA-N 2 2 194.322 1.426 20 30 ADEDLP C#CC[NH+](C)CC[C@@H]1CCCC[N@@H+]1C 743855374 582738430 /nfs/dbraw/zinc/73/84/30/582738430.db2.gz NAUIJLJJHLGTTP-LBPRGKRZSA-N 2 2 194.322 1.426 20 30 ADEDLP C#CC[NH+](C)CC[C@@H]1CCCC[N@H+]1C 743855374 582738432 /nfs/dbraw/zinc/73/84/32/582738432.db2.gz NAUIJLJJHLGTTP-LBPRGKRZSA-N 2 2 194.322 1.426 20 30 ADEDLP C#CC[N@@H+]1CCC[C@@H](c2[nH]cc[nH+]2)C1 749845954 582755900 /nfs/dbraw/zinc/75/59/00/582755900.db2.gz VVPQSYOVNLWKEJ-SNVBAGLBSA-N 2 2 189.262 1.222 20 30 ADEDLP C#CC[N@H+]1CCC[C@@H](c2[nH]cc[nH+]2)C1 749845954 582755901 /nfs/dbraw/zinc/75/59/01/582755901.db2.gz VVPQSYOVNLWKEJ-SNVBAGLBSA-N 2 2 189.262 1.222 20 30 ADEDLP C#CC[N@@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1 749845951 582756238 /nfs/dbraw/zinc/75/62/38/582756238.db2.gz VVPQSYOVNLWKEJ-JTQLQIEISA-N 2 2 189.262 1.222 20 30 ADEDLP C#CC[N@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1 749845951 582756241 /nfs/dbraw/zinc/75/62/41/582756241.db2.gz VVPQSYOVNLWKEJ-JTQLQIEISA-N 2 2 189.262 1.222 20 30 ADEDLP C#C[C@H](C)[N@H+](C)Cc1cc[nH+]c(N)c1 839583152 582795697 /nfs/dbraw/zinc/79/56/97/582795697.db2.gz CBYYCEFLFAZMLX-VIFPVBQESA-N 2 2 189.262 1.117 20 30 ADEDLP C#C[C@H](C)[N@@H+](C)Cc1cc[nH+]c(N)c1 839583152 582795701 /nfs/dbraw/zinc/79/57/01/582795701.db2.gz CBYYCEFLFAZMLX-VIFPVBQESA-N 2 2 189.262 1.117 20 30 ADEDLP 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582827668 /nfs/dbraw/zinc/82/76/68/582827668.db2.gz PGBFBRJCKPQTGI-UHFFFAOYSA-N 2 2 193.294 1.780 20 30 ADEDLP C=CC[N@H+](CCn1cc[nH+]c1)C(C)C 766239825 582827669 /nfs/dbraw/zinc/82/76/69/582827669.db2.gz PGBFBRJCKPQTGI-UHFFFAOYSA-N 2 2 193.294 1.780 20 30 ADEDLP C#CCC[N@H+](C)CCCn1cc[nH+]c1 774746875 582859103 /nfs/dbraw/zinc/85/91/03/582859103.db2.gz VXYPDAXXUYMYGW-UHFFFAOYSA-N 2 2 191.278 1.228 20 30 ADEDLP C#CCC[N@@H+](C)CCCn1cc[nH+]c1 774746875 582859106 /nfs/dbraw/zinc/85/91/06/582859106.db2.gz VXYPDAXXUYMYGW-UHFFFAOYSA-N 2 2 191.278 1.228 20 30 ADEDLP C#CC[NH+]1CCC2(CCC[N@H+]2C)CC1 774541443 582859467 /nfs/dbraw/zinc/85/94/67/582859467.db2.gz MCONBRCGPXAAAP-UHFFFAOYSA-N 2 2 192.306 1.180 20 30 ADEDLP C#CC[NH+]1CCC2(CCC[N@@H+]2C)CC1 774541443 582859473 /nfs/dbraw/zinc/85/94/73/582859473.db2.gz MCONBRCGPXAAAP-UHFFFAOYSA-N 2 2 192.306 1.180 20 30 ADEDLP C#CC[N@H+](CC)CCCn1cc[nH+]c1 775973622 582864409 /nfs/dbraw/zinc/86/44/09/582864409.db2.gz VOQBAAZAEKGDOX-UHFFFAOYSA-N 2 2 191.278 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C=C(Cl)C[NH+]1CCC([NH3+])CC1 36754854 166135799 /nfs/dbraw/zinc/13/57/99/166135799.db2.gz IJDQTDQUQHPHDT-UHFFFAOYSA-N 2 2 174.675 1.162 20 30 ADEDLP C=C(Cl)C[NH2+]C1CC[NH+](C)CC1 37488965 166136158 /nfs/dbraw/zinc/13/61/58/166136158.db2.gz SVJORMPIKDORCD-UHFFFAOYSA-N 2 2 188.702 1.423 20 30 ADEDLP C=C(Cl)C[N@@H+](C)C1CC[NH2+]CC1 36300573 166136381 /nfs/dbraw/zinc/13/63/81/166136381.db2.gz WJWVUVQSFLOPFL-UHFFFAOYSA-N 2 2 188.702 1.423 20 30 ADEDLP C=C(Cl)C[N@H+](C)C1CC[NH2+]CC1 36300573 166136383 /nfs/dbraw/zinc/13/63/83/166136383.db2.gz WJWVUVQSFLOPFL-UHFFFAOYSA-N 2 2 188.702 1.423 20 30 ADEDLP C=C(Cl)C[N@H+]1CCC[C@H](C[NH3+])C1 44529446 166136790 /nfs/dbraw/zinc/13/67/90/166136790.db2.gz GIGNSVMEJIKUDN-SECBINFHSA-N 2 2 188.702 1.410 20 30 ADEDLP C=C(Cl)C[N@@H+]1CCC[C@H](C[NH3+])C1 44529446 166136791 /nfs/dbraw/zinc/13/67/91/166136791.db2.gz GIGNSVMEJIKUDN-SECBINFHSA-N 2 2 188.702 1.410 20 30 ADEDLP C=C(Cl)C[N@H+]1CC[C@@H](C[NH3+])C1 50247390 166136980 /nfs/dbraw/zinc/13/69/80/166136980.db2.gz ZEZYMDPGHSWJEJ-QMMMGPOBSA-N 2 2 174.675 1.020 20 30 ADEDLP C=C(Cl)C[N@@H+]1CC[C@@H](C[NH3+])C1 50247390 166136981 /nfs/dbraw/zinc/13/69/81/166136981.db2.gz ZEZYMDPGHSWJEJ-QMMMGPOBSA-N 2 2 174.675 1.020 20 30 ADEDLP C=C(Cl)C[N@H+]1CCC[C@@H](C[NH3+])C1 44529448 166137956 /nfs/dbraw/zinc/13/79/56/166137956.db2.gz GIGNSVMEJIKUDN-VIFPVBQESA-N 2 2 188.702 1.410 20 30 ADEDLP C=C(Cl)C[N@@H+]1CCC[C@@H](C[NH3+])C1 44529448 166137957 /nfs/dbraw/zinc/13/79/57/166137957.db2.gz GIGNSVMEJIKUDN-VIFPVBQESA-N 2 2 188.702 1.410 20 30 ADEDLP C=CCC[C@H](C)[NH2+][C@@H]1CC[N@H+](C)C1 96034304 166169823 /nfs/dbraw/zinc/16/98/23/166169823.db2.gz ARLPOBJPMBJOMO-WDEREUQCSA-N 2 2 182.311 1.635 20 30 ADEDLP C=CCC[C@H](C)[NH2+][C@@H]1CC[N@@H+](C)C1 96034304 166169824 /nfs/dbraw/zinc/16/98/24/166169824.db2.gz ARLPOBJPMBJOMO-WDEREUQCSA-N 2 2 182.311 1.635 20 30 ADEDLP C=CCC[C@H](C)[NH2+][C@H]1CC[N@H+](C)C1 96034306 166170473 /nfs/dbraw/zinc/17/04/73/166170473.db2.gz ARLPOBJPMBJOMO-QWRGUYRKSA-N 2 2 182.311 1.635 20 30 ADEDLP C=CCC[C@H](C)[NH2+][C@H]1CC[N@@H+](C)C1 96034306 166170476 /nfs/dbraw/zinc/17/04/76/166170476.db2.gz ARLPOBJPMBJOMO-QWRGUYRKSA-N 2 2 182.311 1.635 20 30 ADEDLP C=CCC[C@@H](C)[NH2+][C@@H]1CC[N@H+](C)C1 96034305 166170489 /nfs/dbraw/zinc/17/04/89/166170489.db2.gz ARLPOBJPMBJOMO-GHMZBOCLSA-N 2 2 182.311 1.635 20 30 ADEDLP C=CCC[C@@H](C)[NH2+][C@@H]1CC[N@@H+](C)C1 96034305 166170493 /nfs/dbraw/zinc/17/04/93/166170493.db2.gz ARLPOBJPMBJOMO-GHMZBOCLSA-N 2 2 182.311 1.635 20 30 ADEDLP C=CCC[C@@H](C)[NH2+][C@H]1CC[N@H+](C)C1 96034307 166170521 /nfs/dbraw/zinc/17/05/21/166170521.db2.gz ARLPOBJPMBJOMO-MNOVXSKESA-N 2 2 182.311 1.635 20 30 ADEDLP C=CCC[C@@H](C)[NH2+][C@H]1CC[N@@H+](C)C1 96034307 166170526 /nfs/dbraw/zinc/17/05/26/166170526.db2.gz ARLPOBJPMBJOMO-MNOVXSKESA-N 2 2 182.311 1.635 20 30 ADEDLP C=CC[NH+](CC=C)CC(C)(C)[NH3+] 40925734 166173763 /nfs/dbraw/zinc/17/37/63/166173763.db2.gz PTQFGMRCEBNLBV-UHFFFAOYSA-N 2 2 168.284 1.398 20 30 ADEDLP C=CC[N@@H+](CC[NH3+])Cc1ccccc1 32008329 166177157 /nfs/dbraw/zinc/17/71/57/166177157.db2.gz MGCLMEOMDTXFHD-UHFFFAOYSA-N 2 2 190.290 1.633 20 30 ADEDLP C=CC[N@H+](CC[NH3+])Cc1ccccc1 32008329 166177158 /nfs/dbraw/zinc/17/71/58/166177158.db2.gz MGCLMEOMDTXFHD-UHFFFAOYSA-N 2 2 190.290 1.633 20 30 ADEDLP CC(C)[NH+]1CCC([NH2+]CCC#N)CC1 20199408 166520016 /nfs/dbraw/zinc/52/00/16/166520016.db2.gz FTAQTCGTQYOKAI-UHFFFAOYSA-N 2 2 195.310 1.362 20 30 ADEDLP CC[N@@H+](CC#N)CCCn1cc[nH+]c1 45061981 167154878 /nfs/dbraw/zinc/15/48/78/167154878.db2.gz RETJBENALQVJBS-UHFFFAOYSA-N 2 2 192.266 1.119 20 30 ADEDLP CC[N@H+](CC#N)CCCn1cc[nH+]c1 45061981 167154881 /nfs/dbraw/zinc/15/48/81/167154881.db2.gz RETJBENALQVJBS-UHFFFAOYSA-N 2 2 192.266 1.119 20 30 ADEDLP CC[NH+]1CCC([NH2+]C[C@@H](C)C#N)CC1 54179031 167202716 /nfs/dbraw/zinc/20/27/16/167202716.db2.gz JAQQLVZQWCZYQL-JTQLQIEISA-N 2 2 195.310 1.220 20 30 ADEDLP CC[NH+]1CCC([NH2+]C[C@H](C)C#N)CC1 54179033 167203111 /nfs/dbraw/zinc/20/31/11/167203111.db2.gz JAQQLVZQWCZYQL-SNVBAGLBSA-N 2 2 195.310 1.220 20 30 ADEDLP C[C@@H]([NH2+]CC[NH3+])c1cccc(C#N)c1 37713022 168380637 /nfs/dbraw/zinc/38/06/37/168380637.db2.gz WBDWPDRNQBIPLT-SECBINFHSA-N 2 2 189.262 1.168 20 30 ADEDLP C[C@@H]([NH2+]CC[NH3+])c1ccc(C#N)cc1 37712361 168382056 /nfs/dbraw/zinc/38/20/56/168382056.db2.gz WLEHZABBTNAGDH-SECBINFHSA-N 2 2 189.262 1.168 20 30 ADEDLP N#CCC[NH2+]CCCCn1cc[nH+]c1 45107214 171152916 /nfs/dbraw/zinc/15/29/16/171152916.db2.gz NSPTUJUFTJWRAT-UHFFFAOYSA-N 2 2 192.266 1.167 20 30 ADEDLP C[C@H](C#N)C[NH2+][C@@H]1CC[N@H+](C)[C@@H](C)C1 226830668 344514755 /nfs/dbraw/zinc/51/47/55/344514755.db2.gz YBGGTNCHVQFKPT-OUAUKWLOSA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@H](C#N)C[NH2+][C@@H]1CC[N@@H+](C)[C@@H](C)C1 226830668 344514757 /nfs/dbraw/zinc/51/47/57/344514757.db2.gz YBGGTNCHVQFKPT-OUAUKWLOSA-N 2 2 195.310 1.218 20 30 ADEDLP C=CC[N@@H+]1CCCC[C@@H]1[C@H]1CCC[NH2+]1 250521494 344835978 /nfs/dbraw/zinc/83/59/78/344835978.db2.gz LIFLZMHMDJZWFM-VXGBXAGGSA-N 2 2 194.322 1.779 20 30 ADEDLP C=CC[N@H+]1CCCC[C@@H]1[C@H]1CCC[NH2+]1 250521494 344835979 /nfs/dbraw/zinc/83/59/79/344835979.db2.gz LIFLZMHMDJZWFM-VXGBXAGGSA-N 2 2 194.322 1.779 20 30 ADEDLP C[C@H]([NH2+]CCC#N)C(C)(C)C[NH+](C)C 591742283 346819573 /nfs/dbraw/zinc/81/95/73/346819573.db2.gz CMMMTWUBUUAPMK-JTQLQIEISA-N 2 2 197.326 1.466 20 30 ADEDLP C=CC[N@H+]1CC[C@H](C)C[C@@H]1C[NH3+] 235595749 351817599 /nfs/dbraw/zinc/81/75/99/351817599.db2.gz KREOXRFFJVWYTQ-VHSXEESVSA-N 2 2 168.284 1.232 20 30 ADEDLP C=CC[N@@H+]1CC[C@H](C)C[C@@H]1C[NH3+] 235595749 351817600 /nfs/dbraw/zinc/81/76/00/351817600.db2.gz KREOXRFFJVWYTQ-VHSXEESVSA-N 2 2 168.284 1.232 20 30 ADEDLP C=C(Cl)C[NH+]1CCC(C)([NH3+])CC1 575561387 352680467 /nfs/dbraw/zinc/68/04/67/352680467.db2.gz PZXXAQJTGOBCBH-UHFFFAOYSA-N 2 2 188.702 1.552 20 30 ADEDLP CC[C@@H](CC#N)[NH2+]C1CC[NH+](C)CC1 37267330 343164612 /nfs/dbraw/zinc/16/46/12/343164612.db2.gz DSPROHAEWLTVSM-JTQLQIEISA-N 2 2 195.310 1.362 20 30 ADEDLP CC[C@H](CC#N)[NH2+]C1CC[NH+](C)CC1 37267332 343164650 /nfs/dbraw/zinc/16/46/50/343164650.db2.gz DSPROHAEWLTVSM-SNVBAGLBSA-N 2 2 195.310 1.362 20 30 ADEDLP C[C@H]([NH2+]CC[NH3+])c1ccc(C#N)cc1 37712360 343176242 /nfs/dbraw/zinc/17/62/42/343176242.db2.gz WLEHZABBTNAGDH-VIFPVBQESA-N 2 2 189.262 1.168 20 30 ADEDLP C[C@H]([NH2+]CC[NH3+])c1cccc(C#N)c1 37713021 343176307 /nfs/dbraw/zinc/17/63/07/343176307.db2.gz WBDWPDRNQBIPLT-VIFPVBQESA-N 2 2 189.262 1.168 20 30 ADEDLP CC[NH+](CC)CCC[NH2+][C@@H](C)CC#N 37871245 343179444 /nfs/dbraw/zinc/17/94/44/343179444.db2.gz RSERCJOPYJEYHB-NSHDSACASA-N 2 2 197.326 1.610 20 30 ADEDLP CC[C@H](CC#N)[NH2+]CCn1cc[nH+]c1 42541326 343245481 /nfs/dbraw/zinc/24/54/81/343245481.db2.gz OUQQOXPFABOXDF-SNVBAGLBSA-N 2 2 192.266 1.165 20 30 ADEDLP CC[C@@H](CC#N)[NH2+]CCn1cc[nH+]c1 42541323 343245581 /nfs/dbraw/zinc/24/55/81/343245581.db2.gz OUQQOXPFABOXDF-JTQLQIEISA-N 2 2 192.266 1.165 20 30 ADEDLP C[C@H](C[NH2+]CCC#N)C[NH+]1CCCC1 62072129 343370136 /nfs/dbraw/zinc/37/01/36/343370136.db2.gz NMWIGDIWYDNSOG-LLVKDONJSA-N 2 2 195.310 1.222 20 30 ADEDLP C[C@@H](C[NH2+]CCC#N)C[NH+]1CCCC1 62072127 343370226 /nfs/dbraw/zinc/37/02/26/343370226.db2.gz NMWIGDIWYDNSOG-NSHDSACASA-N 2 2 195.310 1.222 20 30 ADEDLP C=CC[N@@H+]1CCCC[C@H]1[C@@H]1CCC[NH2+]1 63189960 343405433 /nfs/dbraw/zinc/40/54/33/343405433.db2.gz LIFLZMHMDJZWFM-RYUDHWBXSA-N 2 2 194.322 1.779 20 30 ADEDLP C=CC[N@H+]1CCCC[C@H]1[C@@H]1CCC[NH2+]1 63189960 343405434 /nfs/dbraw/zinc/40/54/34/343405434.db2.gz LIFLZMHMDJZWFM-RYUDHWBXSA-N 2 2 194.322 1.779 20 30 ADEDLP C=CC[N@@H+]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1 63189959 343405510 /nfs/dbraw/zinc/40/55/10/343405510.db2.gz LIFLZMHMDJZWFM-NWDGAFQWSA-N 2 2 194.322 1.779 20 30 ADEDLP C=CC[N@H+]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1 63189959 343405514 /nfs/dbraw/zinc/40/55/14/343405514.db2.gz LIFLZMHMDJZWFM-NWDGAFQWSA-N 2 2 194.322 1.779 20 30 ADEDLP C=CC[N@H+]1CCC[C@H]([NH2+]C(C)C)C1 84447655 343637001 /nfs/dbraw/zinc/63/70/01/343637001.db2.gz PZRKNOAINZSRIJ-NSHDSACASA-N 2 2 182.311 1.635 20 30 ADEDLP C=CC[N@H+]1CCC[C@@H]([NH2+]C(C)C)C1 84447653 343637033 /nfs/dbraw/zinc/63/70/33/343637033.db2.gz PZRKNOAINZSRIJ-LLVKDONJSA-N 2 2 182.311 1.635 20 30 ADEDLP C=CC[N@@H+]1CCC[C@@H]([NH2+]C(C)C)C1 84447653 343637036 /nfs/dbraw/zinc/63/70/36/343637036.db2.gz PZRKNOAINZSRIJ-LLVKDONJSA-N 2 2 182.311 1.635 20 30 ADEDLP C[NH+]1CCC([NH2+]CC(C)(C)C#N)CC1 164956158 344255449 /nfs/dbraw/zinc/25/54/49/344255449.db2.gz FNNMYTIQWDLBKS-UHFFFAOYSA-N 2 2 195.310 1.220 20 30 ADEDLP C=C(Cl)C[N@H+]1CC[C@H]([NH3+])C[C@@H]1C 168940726 344340358 /nfs/dbraw/zinc/34/03/58/344340358.db2.gz ARDKWKRVUDMAFY-IUCAKERBSA-N 2 2 188.702 1.551 20 30 ADEDLP C=C(Cl)C[N@@H+]1CC[C@H]([NH3+])C[C@@H]1C 168940726 344340359 /nfs/dbraw/zinc/34/03/59/344340359.db2.gz ARDKWKRVUDMAFY-IUCAKERBSA-N 2 2 188.702 1.551 20 30 ADEDLP C=C(Cl)C[N@H+]1CC[C@@H]([NH3+])C[C@H]1C 168940471 344340388 /nfs/dbraw/zinc/34/03/88/344340388.db2.gz ARDKWKRVUDMAFY-RKDXNWHRSA-N 2 2 188.702 1.551 20 30 ADEDLP C=C(Cl)C[N@@H+]1CC[C@@H]([NH3+])C[C@H]1C 168940471 344340390 /nfs/dbraw/zinc/34/03/90/344340390.db2.gz ARDKWKRVUDMAFY-RKDXNWHRSA-N 2 2 188.702 1.551 20 30 ADEDLP C=C(Cl)C[N@H+]1CC[C@H]([NH3+])C[C@H]1C 168940632 344340421 /nfs/dbraw/zinc/34/04/21/344340421.db2.gz ARDKWKRVUDMAFY-BDAKNGLRSA-N 2 2 188.702 1.551 20 30 ADEDLP C=C(Cl)C[N@@H+]1CC[C@H]([NH3+])C[C@H]1C 168940632 344340423 /nfs/dbraw/zinc/34/04/23/344340423.db2.gz ARDKWKRVUDMAFY-BDAKNGLRSA-N 2 2 188.702 1.551 20 30 ADEDLP C=C(Cl)C[N@H+]1CC[C@@H]([NH3+])C[C@@H]1C 168940545 344340511 /nfs/dbraw/zinc/34/05/11/344340511.db2.gz ARDKWKRVUDMAFY-DTWKUNHWSA-N 2 2 188.702 1.551 20 30 ADEDLP C=C(Cl)C[N@@H+]1CC[C@@H]([NH3+])C[C@@H]1C 168940545 344340512 /nfs/dbraw/zinc/34/05/12/344340512.db2.gz ARDKWKRVUDMAFY-DTWKUNHWSA-N 2 2 188.702 1.551 20 30 ADEDLP C=CC[NH+]1CCC([NH2+]C(C)C)CC1 219035703 344419110 /nfs/dbraw/zinc/41/91/10/344419110.db2.gz AKDRCJUOQJLKAJ-UHFFFAOYSA-N 2 2 182.311 1.635 20 30 ADEDLP C[C@H](C#N)C[NH2+][C@H]1CC[N@H+](C)[C@@H](C)C1 226830677 344514794 /nfs/dbraw/zinc/51/47/94/344514794.db2.gz YBGGTNCHVQFKPT-VWYCJHECSA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@H](C#N)C[NH2+][C@H]1CC[N@@H+](C)[C@@H](C)C1 226830677 344514796 /nfs/dbraw/zinc/51/47/96/344514796.db2.gz YBGGTNCHVQFKPT-VWYCJHECSA-N 2 2 195.310 1.218 20 30 ADEDLP C=C(Cl)C[N@@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 227070865 344521684 /nfs/dbraw/zinc/52/16/84/344521684.db2.gz LGILXAHVZJTKHN-IONNQARKSA-N 2 2 188.702 1.408 20 30 ADEDLP C=C(Cl)C[N@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 227070865 344521688 /nfs/dbraw/zinc/52/16/88/344521688.db2.gz LGILXAHVZJTKHN-IONNQARKSA-N 2 2 188.702 1.408 20 30 ADEDLP C#C[C@H](CC)[NH2+]C1CC[NH+](C)CC1 229512040 344599546 /nfs/dbraw/zinc/59/95/46/344599546.db2.gz CBPVSTPAFUUOIL-SNVBAGLBSA-N 2 2 180.295 1.082 20 30 ADEDLP C#C[C@@H](CC)[NH2+]C1CC[NH+](C)CC1 229512033 344599673 /nfs/dbraw/zinc/59/96/73/344599673.db2.gz CBPVSTPAFUUOIL-JTQLQIEISA-N 2 2 180.295 1.082 20 30 ADEDLP C=CC[N@@H+]1CCCC[C@H]1[C@H]1CCC[NH2+]1 250521488 344835716 /nfs/dbraw/zinc/83/57/16/344835716.db2.gz LIFLZMHMDJZWFM-NEPJUHHUSA-N 2 2 194.322 1.779 20 30 ADEDLP C=CC[N@H+]1CCCC[C@H]1[C@H]1CCC[NH2+]1 250521488 344835719 /nfs/dbraw/zinc/83/57/19/344835719.db2.gz LIFLZMHMDJZWFM-NEPJUHHUSA-N 2 2 194.322 1.779 20 30 ADEDLP C=C(Cl)C[N@@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251748962 344870622 /nfs/dbraw/zinc/87/06/22/344870622.db2.gz LGILXAHVZJTKHN-VXNVDRBHSA-N 2 2 188.702 1.408 20 30 ADEDLP C=C(Cl)C[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251748962 344870624 /nfs/dbraw/zinc/87/06/24/344870624.db2.gz LGILXAHVZJTKHN-VXNVDRBHSA-N 2 2 188.702 1.408 20 30 ADEDLP C[C@H](C#N)C[NH2+][C@@H]1CC[N@H+](C)[C@H](C)C1 252210740 344892485 /nfs/dbraw/zinc/89/24/85/344892485.db2.gz YBGGTNCHVQFKPT-GMTAPVOTSA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@H](C#N)C[NH2+][C@@H]1CC[N@@H+](C)[C@H](C)C1 252210740 344892487 /nfs/dbraw/zinc/89/24/87/344892487.db2.gz YBGGTNCHVQFKPT-GMTAPVOTSA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@H](C#N)C[NH2+][C@H]1CC[N@@H+](C)[C@H](C)C1 252210742 344892897 /nfs/dbraw/zinc/89/28/97/344892897.db2.gz YBGGTNCHVQFKPT-MXWKQRLJSA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@H](C#N)C[NH2+][C@H]1CC[N@H+](C)[C@H](C)C1 252210742 344892893 /nfs/dbraw/zinc/89/28/93/344892893.db2.gz YBGGTNCHVQFKPT-MXWKQRLJSA-N 2 2 195.310 1.218 20 30 ADEDLP N#CCC[NH2+]C1CC[NH+](C2CC2)CC1 260199593 344952397 /nfs/dbraw/zinc/95/23/97/344952397.db2.gz ROUXXAZDTQAWME-UHFFFAOYSA-N 2 2 193.294 1.116 20 30 ADEDLP CC[N@@H+](CCC#N)CCn1cc[nH+]c1 308422340 346300822 /nfs/dbraw/zinc/30/08/22/346300822.db2.gz ORRNERVFTPDYIR-UHFFFAOYSA-N 2 2 192.266 1.119 20 30 ADEDLP CC[N@H+](CCC#N)CCn1cc[nH+]c1 308422340 346300818 /nfs/dbraw/zinc/30/08/18/346300818.db2.gz ORRNERVFTPDYIR-UHFFFAOYSA-N 2 2 192.266 1.119 20 30 ADEDLP C[NH+](C)CC[NH2+][C@@H]1CCC[C@@H](C#N)C1 308597449 346314369 /nfs/dbraw/zinc/31/43/69/346314369.db2.gz NBKWTNFAEHYXND-GHMZBOCLSA-N 2 2 195.310 1.220 20 30 ADEDLP C[C@H](C[NH2+][C@@H]1CC[C@H](C#N)C1)[NH+](C)C 308596782 346314381 /nfs/dbraw/zinc/31/43/81/346314381.db2.gz ZBQPGVMMZSDKEI-OUAUKWLOSA-N 2 2 195.310 1.218 20 30 ADEDLP C[NH+](C)CC[NH2+][C@@H]1CCC[C@H](C#N)C1 308597452 346314413 /nfs/dbraw/zinc/31/44/13/346314413.db2.gz NBKWTNFAEHYXND-WDEREUQCSA-N 2 2 195.310 1.220 20 30 ADEDLP C[C@H](C[NH2+][C@@H]1CC[C@@H](C#N)C1)[NH+](C)C 308596780 346314430 /nfs/dbraw/zinc/31/44/30/346314430.db2.gz ZBQPGVMMZSDKEI-GMTAPVOTSA-N 2 2 195.310 1.218 20 30 ADEDLP C[NH+](C)CC[NH2+][C@H]1CCC[C@@H](C#N)C1 308597450 346314444 /nfs/dbraw/zinc/31/44/44/346314444.db2.gz NBKWTNFAEHYXND-MNOVXSKESA-N 2 2 195.310 1.220 20 30 ADEDLP C[C@H](C[NH2+][C@H]1CC[C@H](C#N)C1)[NH+](C)C 308596784 346314470 /nfs/dbraw/zinc/31/44/70/346314470.db2.gz ZBQPGVMMZSDKEI-VWYCJHECSA-N 2 2 195.310 1.218 20 30 ADEDLP C[NH+](C)CC[NH2+][C@H]1CCC[C@H](C#N)C1 308597451 346314481 /nfs/dbraw/zinc/31/44/81/346314481.db2.gz NBKWTNFAEHYXND-QWRGUYRKSA-N 2 2 195.310 1.220 20 30 ADEDLP C[C@H](C[NH2+][C@H]1CC[C@@H](C#N)C1)[NH+](C)C 308596781 346314627 /nfs/dbraw/zinc/31/46/27/346314627.db2.gz ZBQPGVMMZSDKEI-MXWKQRLJSA-N 2 2 195.310 1.218 20 30 ADEDLP C[NH+](C)CC(C)(C)[NH2+]CCCCC#N 308634658 346316068 /nfs/dbraw/zinc/31/60/68/346316068.db2.gz FFLWLDKZZLVEAI-UHFFFAOYSA-N 2 2 197.326 1.610 20 30 ADEDLP C[NH+](C)CC(C)(C)[NH2+]CCCC#N 308633242 346316224 /nfs/dbraw/zinc/31/62/24/346316224.db2.gz VZOCOLIIWGUOJU-UHFFFAOYSA-N 2 2 183.299 1.220 20 30 ADEDLP C[C@@H](C[NH+](C)C)[NH2+][C@H]1CC[C@@H](C#N)C1 308735929 346318341 /nfs/dbraw/zinc/31/83/41/346318341.db2.gz LLGYMSUOYNWLSK-AXFHLTTASA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@@H](C[NH+](C)C)[NH2+][C@H]1CC[C@H](C#N)C1 308735932 346318485 /nfs/dbraw/zinc/31/84/85/346318485.db2.gz LLGYMSUOYNWLSK-DCAQKATOSA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@@H](C[NH+](C)C)[NH2+][C@@H]1CC[C@H](C#N)C1 308735935 346319374 /nfs/dbraw/zinc/31/93/74/346319374.db2.gz LLGYMSUOYNWLSK-GARJFASQSA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@@H](C[NH+](C)C)[NH2+][C@@H]1CC[C@@H](C#N)C1 308735938 346319421 /nfs/dbraw/zinc/31/94/21/346319421.db2.gz LLGYMSUOYNWLSK-HBNTYKKESA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@H](CC#N)[N@H+](C)CCn1cc[nH+]c1 393563859 346579502 /nfs/dbraw/zinc/57/95/02/346579502.db2.gz LQZRHGRGMPJEHH-SNVBAGLBSA-N 2 2 192.266 1.117 20 30 ADEDLP C[C@H](CC#N)[N@@H+](C)CCn1cc[nH+]c1 393563859 346579504 /nfs/dbraw/zinc/57/95/04/346579504.db2.gz LQZRHGRGMPJEHH-SNVBAGLBSA-N 2 2 192.266 1.117 20 30 ADEDLP C[C@@H](CC#N)[N@@H+](C)CCn1cc[nH+]c1 393563857 346579645 /nfs/dbraw/zinc/57/96/45/346579645.db2.gz LQZRHGRGMPJEHH-JTQLQIEISA-N 2 2 192.266 1.117 20 30 ADEDLP C[C@@H](CC#N)[N@H+](C)CCn1cc[nH+]c1 393563857 346579643 /nfs/dbraw/zinc/57/96/43/346579643.db2.gz LQZRHGRGMPJEHH-JTQLQIEISA-N 2 2 192.266 1.117 20 30 ADEDLP C[C@H](CC#N)[NH2+]CCCn1cc[nH+]c1 393689702 346581044 /nfs/dbraw/zinc/58/10/44/346581044.db2.gz MMKRAXXLYBGQRW-SNVBAGLBSA-N 2 2 192.266 1.165 20 30 ADEDLP C[C@@H](CC#N)[NH2+]CCCn1cc[nH+]c1 393689700 346581069 /nfs/dbraw/zinc/58/10/69/346581069.db2.gz MMKRAXXLYBGQRW-JTQLQIEISA-N 2 2 192.266 1.165 20 30 ADEDLP C[C@@H](C[NH2+][C@@H]1CC[C@H](C#N)C1)[NH+](C)C 590660606 346786857 /nfs/dbraw/zinc/78/68/57/346786857.db2.gz ZBQPGVMMZSDKEI-GARJFASQSA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@@H](C[NH2+][C@@H]1CC[C@@H](C#N)C1)[NH+](C)C 590660607 346786996 /nfs/dbraw/zinc/78/69/96/346786996.db2.gz ZBQPGVMMZSDKEI-HBNTYKKESA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@@H](C[NH2+][C@H]1CC[C@@H](C#N)C1)[NH+](C)C 590660604 346787048 /nfs/dbraw/zinc/78/70/48/346787048.db2.gz ZBQPGVMMZSDKEI-AXFHLTTASA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@@H](C[NH2+][C@H]1CC[C@H](C#N)C1)[NH+](C)C 590660605 346787124 /nfs/dbraw/zinc/78/71/24/346787124.db2.gz ZBQPGVMMZSDKEI-DCAQKATOSA-N 2 2 195.310 1.218 20 30 ADEDLP C[C@@H]([NH2+]CCCC#N)[C@H]1CCCC[NH2+]1 591572791 346817246 /nfs/dbraw/zinc/81/72/46/346817246.db2.gz REDUTSATYAJIAO-GHMZBOCLSA-N 2 2 195.310 1.410 20 30 ADEDLP CC[NH2+]CC[NH2+][C@H]1CCC[C@H](C#N)C1 591576889 346817114 /nfs/dbraw/zinc/81/71/14/346817114.db2.gz NTRZOETWAXDRQC-QWRGUYRKSA-N 2 2 195.310 1.268 20 30 ADEDLP CC[NH2+]CC[NH2+][C@@H]1CCC[C@H](C#N)C1 591576891 346817252 /nfs/dbraw/zinc/81/72/52/346817252.db2.gz NTRZOETWAXDRQC-WDEREUQCSA-N 2 2 195.310 1.268 20 30 ADEDLP C[C@H]([NH2+]CCCC#N)[C@H]1CCCC[NH2+]1 591572794 346817328 /nfs/dbraw/zinc/81/73/28/346817328.db2.gz REDUTSATYAJIAO-WDEREUQCSA-N 2 2 195.310 1.410 20 30 ADEDLP C[C@@H]([NH2+]CCCC#N)[C@@H]1CCCC[NH2+]1 591572792 346817616 /nfs/dbraw/zinc/81/76/16/346817616.db2.gz REDUTSATYAJIAO-MNOVXSKESA-N 2 2 195.310 1.410 20 30 ADEDLP CC[NH2+]CC[NH2+][C@@H]1CCC[C@@H](C#N)C1 591576884 346817664 /nfs/dbraw/zinc/81/76/64/346817664.db2.gz NTRZOETWAXDRQC-GHMZBOCLSA-N 2 2 195.310 1.268 20 30 ADEDLP CC[NH2+]CC[NH2+][C@H]1CCC[C@@H](C#N)C1 591576888 346817705 /nfs/dbraw/zinc/81/77/05/346817705.db2.gz NTRZOETWAXDRQC-MNOVXSKESA-N 2 2 195.310 1.268 20 30 ADEDLP C[C@H]([NH2+]CCCC#N)[C@@H]1CCCC[NH2+]1 591572793 346817714 /nfs/dbraw/zinc/81/77/14/346817714.db2.gz REDUTSATYAJIAO-QWRGUYRKSA-N 2 2 195.310 1.410 20 30 ADEDLP CCC[N@@H+]1CC[C@H](C[NH2+]CCC#N)C1 591729682 346819553 /nfs/dbraw/zinc/81/95/53/346819553.db2.gz WSVWZFIOTMZDEQ-LLVKDONJSA-N 2 2 195.310 1.222 20 30 ADEDLP CCC[N@H+]1CC[C@H](C[NH2+]CCC#N)C1 591729682 346819557 /nfs/dbraw/zinc/81/95/57/346819557.db2.gz WSVWZFIOTMZDEQ-LLVKDONJSA-N 2 2 195.310 1.222 20 30 ADEDLP Cc1c[nH+]ccc1CC[NH2+]CCC#N 591757400 346820530 /nfs/dbraw/zinc/82/05/30/346820530.db2.gz YEXYCYQFGSXIQI-UHFFFAOYSA-N 2 2 189.262 1.436 20 30 ADEDLP N#C[C@@H]1CC[C@H]([NH2+][C@@H]2CCC[NH2+]C2)C1 592437270 346831305 /nfs/dbraw/zinc/83/13/05/346831305.db2.gz FPVIYCHSODEFCW-OUAUKWLOSA-N 2 2 193.294 1.020 20 30 ADEDLP N#C[C@@H]1CC[C@H]([NH2+][C@H]2CCC[NH2+]C2)C1 592437272 346831521 /nfs/dbraw/zinc/83/15/21/346831521.db2.gz FPVIYCHSODEFCW-VWYCJHECSA-N 2 2 193.294 1.020 20 30 ADEDLP C[C@@H](CC#N)[NH2+]CC[C@H]1CCC[N@@H+]1C 594713296 346850168 /nfs/dbraw/zinc/85/01/68/346850168.db2.gz QRMCGPQFFJBICM-WDEREUQCSA-N 2 2 195.310 1.362 20 30 ADEDLP C[C@@H](CC#N)[NH2+]CC[C@H]1CCC[N@H+]1C 594713296 346850170 /nfs/dbraw/zinc/85/01/70/346850170.db2.gz QRMCGPQFFJBICM-WDEREUQCSA-N 2 2 195.310 1.362 20 30 ADEDLP C[C@H](CC#N)[NH2+]CC[C@@H]1CCC[N@@H+]1C 594713293 346850666 /nfs/dbraw/zinc/85/06/66/346850666.db2.gz QRMCGPQFFJBICM-MNOVXSKESA-N 2 2 195.310 1.362 20 30 ADEDLP C[C@H](CC#N)[NH2+]CC[C@@H]1CCC[N@H+]1C 594713293 346850668 /nfs/dbraw/zinc/85/06/68/346850668.db2.gz QRMCGPQFFJBICM-MNOVXSKESA-N 2 2 195.310 1.362 20 30 ADEDLP C[C@H](CC#N)[NH2+]CC[C@H]1CCC[N@@H+]1C 594713282 346850753 /nfs/dbraw/zinc/85/07/53/346850753.db2.gz QRMCGPQFFJBICM-GHMZBOCLSA-N 2 2 195.310 1.362 20 30 ADEDLP C[C@H](CC#N)[NH2+]CC[C@H]1CCC[N@H+]1C 594713282 346850756 /nfs/dbraw/zinc/85/07/56/346850756.db2.gz QRMCGPQFFJBICM-GHMZBOCLSA-N 2 2 195.310 1.362 20 30 ADEDLP C[C@@H](CC#N)[NH2+]CC[C@@H]1CCC[N@@H+]1C 594713295 346850801 /nfs/dbraw/zinc/85/08/01/346850801.db2.gz QRMCGPQFFJBICM-QWRGUYRKSA-N 2 2 195.310 1.362 20 30 ADEDLP C[C@@H](CC#N)[NH2+]CC[C@@H]1CCC[N@H+]1C 594713295 346850802 /nfs/dbraw/zinc/85/08/02/346850802.db2.gz QRMCGPQFFJBICM-QWRGUYRKSA-N 2 2 195.310 1.362 20 30 ADEDLP Cc1[nH+]cc(C[NH2+]CCCC#N)n1C 594943224 346856047 /nfs/dbraw/zinc/85/60/47/346856047.db2.gz OMTKMHXJPOJCMI-UHFFFAOYSA-N 2 2 192.266 1.122 20 30 ADEDLP C[NH2+]C[C@H](C)[NH2+][C@@H]1CCC[C@@H](C#N)C1 596655484 346879088 /nfs/dbraw/zinc/87/90/88/346879088.db2.gz WAHUIHROGCESMC-HBNTYKKESA-N 2 2 195.310 1.266 20 30 ADEDLP C[NH2+]C[C@H](C)[NH2+][C@H]1CCC[C@@H](C#N)C1 596655481 346879121 /nfs/dbraw/zinc/87/91/21/346879121.db2.gz WAHUIHROGCESMC-AXFHLTTASA-N 2 2 195.310 1.266 20 30 ADEDLP N#C[C@@H]1CCC[C@@H]([NH2+][C@H]2CC[NH2+]C2)C1 596648079 346879250 /nfs/dbraw/zinc/87/92/50/346879250.db2.gz HSXYXXUFFURDPV-MXWKQRLJSA-N 2 2 193.294 1.020 20 30 ADEDLP C[NH2+]C[C@H](C)[NH2+][C@H]1CCC[C@H](C#N)C1 596655482 346879259 /nfs/dbraw/zinc/87/92/59/346879259.db2.gz WAHUIHROGCESMC-DCAQKATOSA-N 2 2 195.310 1.266 20 30 ADEDLP N#C[C@H]1CCC[C@H]([NH2+][C@H]2CC[NH2+]C2)C1 596648078 346879422 /nfs/dbraw/zinc/87/94/22/346879422.db2.gz HSXYXXUFFURDPV-DCAQKATOSA-N 2 2 193.294 1.020 20 30 ADEDLP C[NH2+]C[C@H](C)[NH2+][C@@H]1CCC[C@H](C#N)C1 596655483 346879480 /nfs/dbraw/zinc/87/94/80/346879480.db2.gz WAHUIHROGCESMC-GARJFASQSA-N 2 2 195.310 1.266 20 30 ADEDLP N#C[C@@H]1CCC[C@H]([NH2+][C@H]2CC[NH2+]C2)C1 596648080 346879543 /nfs/dbraw/zinc/87/95/43/346879543.db2.gz HSXYXXUFFURDPV-VWYCJHECSA-N 2 2 193.294 1.020 20 30 ADEDLP N#C[C@H]1CCC[C@@H]([NH2+][C@H]2CC[NH2+]C2)C1 596648077 346879584 /nfs/dbraw/zinc/87/95/84/346879584.db2.gz HSXYXXUFFURDPV-AXFHLTTASA-N 2 2 193.294 1.020 20 30 ADEDLP N#C[C@@H]1CCC[C@H]([NH2+][C@@H]2CC[NH2+]C2)C1 600713336 346915445 /nfs/dbraw/zinc/91/54/45/346915445.db2.gz HSXYXXUFFURDPV-OUAUKWLOSA-N 2 2 193.294 1.020 20 30 ADEDLP N#C[C@@H]1CCC[C@@H]([NH2+][C@@H]2CC[NH2+]C2)C1 600713334 346915806 /nfs/dbraw/zinc/91/58/06/346915806.db2.gz HSXYXXUFFURDPV-GMTAPVOTSA-N 2 2 193.294 1.020 20 30 ADEDLP N#C[C@H]1CCC[C@@H]([NH2+][C@@H]2CC[NH2+]C2)C1 600713335 346915945 /nfs/dbraw/zinc/91/59/45/346915945.db2.gz HSXYXXUFFURDPV-HBNTYKKESA-N 2 2 193.294 1.020 20 30 ADEDLP N#C[C@H]1CCC[C@H]([NH2+][C@@H]2CC[NH2+]C2)C1 600713330 346915981 /nfs/dbraw/zinc/91/59/81/346915981.db2.gz HSXYXXUFFURDPV-GARJFASQSA-N 2 2 193.294 1.020 20 30 ADEDLP C[C@@H](CCC#N)C[NH2+]C[C@@H](C)[NH+](C)C 602594324 346936270 /nfs/dbraw/zinc/93/62/70/346936270.db2.gz SGLIJNJTHDAGTC-WDEREUQCSA-N 2 2 197.326 1.466 20 30 ADEDLP C[C@@H](C[NH2+]C[C@H](C)CCC#N)[NH+](C)C 602594322 346936377 /nfs/dbraw/zinc/93/63/77/346936377.db2.gz SGLIJNJTHDAGTC-MNOVXSKESA-N 2 2 197.326 1.466 20 30 ADEDLP C[C@H](CCC#N)C[NH2+]C[C@@H](C)[NH+](C)C 602594321 346936404 /nfs/dbraw/zinc/93/64/04/346936404.db2.gz SGLIJNJTHDAGTC-GHMZBOCLSA-N 2 2 197.326 1.466 20 30 ADEDLP C[C@@H](CCC#N)C[NH2+]C[C@H](C)[NH+](C)C 602594323 346936414 /nfs/dbraw/zinc/93/64/14/346936414.db2.gz SGLIJNJTHDAGTC-QWRGUYRKSA-N 2 2 197.326 1.466 20 30 ADEDLP 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/nfs/dbraw/zinc/28/60/85/347286085.db2.gz ONWLGMGXIVEDKL-UHFFFAOYSA-N 2 2 191.278 1.734 20 30 ADEDLP C=CCCC[N@@H+]1CCc2[nH+]c[nH]c2C1 625438128 347286336 /nfs/dbraw/zinc/28/63/36/347286336.db2.gz QCLAVLUACSQNAN-UHFFFAOYSA-N 2 2 191.278 1.734 20 30 ADEDLP C=CCCC[N@H+]1CCc2[nH+]c[nH]c2C1 625438128 347286340 /nfs/dbraw/zinc/28/63/40/347286340.db2.gz QCLAVLUACSQNAN-UHFFFAOYSA-N 2 2 191.278 1.734 20 30 ADEDLP C=CCC[N@@H+]1CCc2[nH+]c[nH]c2C1 625435952 347286366 /nfs/dbraw/zinc/28/63/66/347286366.db2.gz ZSLHMCUEAQPZHT-UHFFFAOYSA-N 2 2 177.251 1.344 20 30 ADEDLP C=CCC[N@H+]1CCc2[nH+]c[nH]c2C1 625435952 347286370 /nfs/dbraw/zinc/28/63/70/347286370.db2.gz ZSLHMCUEAQPZHT-UHFFFAOYSA-N 2 2 177.251 1.344 20 30 ADEDLP N#CCC[NH2+][C@H]1CC[N@@H+]2CCC[C@H]2C1 155825000 351749758 /nfs/dbraw/zinc/74/97/58/351749758.db2.gz WTURONOWZVXTJN-QWRGUYRKSA-N 2 2 193.294 1.116 20 30 ADEDLP N#CCC[NH2+][C@H]1CC[N@H+]2CCC[C@H]2C1 155825000 351749762 /nfs/dbraw/zinc/74/97/62/351749762.db2.gz WTURONOWZVXTJN-QWRGUYRKSA-N 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