smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cc(NCC2CC[NH2+]CC2)cc[nH+]1 44509224 572437022 /nfs/dbraw/zinc/43/70/22/572437022.db2.gz PLJYCBORBFVHSM-UHFFFAOYSA-N 2 0 191.278 1.493 40 0 ADABRP C[C@@H]1[NH2+]CC2(CC[NH+](C)CC2)S1 115870611 573233101 /nfs/dbraw/zinc/23/31/01/573233101.db2.gz HYSUKFMZFUXIPJ-MRVPVSSYSA-N 2 0 186.324 1.133 40 0 ADABRP C[N@@H+]1CCCN(c2cc[nH+]cc2)CC1 202885563 582693355 /nfs/dbraw/zinc/69/33/55/582693355.db2.gz PAMYKALPOPNYNL-UHFFFAOYSA-N 2 0 191.278 1.224 40 0 ADABRP CC[N@@H+]1CC[C@@](C[NH3+])(C(C)(C)C)C1 866702856 583332083 /nfs/dbraw/zinc/33/20/83/583332083.db2.gz HHPHFHDCAYPLGF-NSHDSACASA-N 2 0 184.327 1.703 40 0 ADABRP CC[N@@H+]1CC[C@](C[NH3+])(C(C)(C)C)C1 866702824 583332131 /nfs/dbraw/zinc/33/21/31/583332131.db2.gz HHPHFHDCAYPLGF-LLVKDONJSA-N 2 0 184.327 1.703 40 0 ADABRP C[C@@H](CC[NH+](C)C)[NH2+]C1CSC1 307950698 491072498 /nfs/dbraw/zinc/07/24/98/491072498.db2.gz NXVVOYGPKKATHT-QMMMGPOBSA-N 2 0 188.340 1.032 40 0 ADABRP C[C@H](CC[NH+](C)C)[NH2+]C1CSC1 307950697 491072602 /nfs/dbraw/zinc/07/26/02/491072602.db2.gz NXVVOYGPKKATHT-MRVPVSSYSA-N 2 0 188.340 1.032 40 0 ADABRP [NH3+]Cc1ccccc1C1CC[NH2+]CC1 75904888 1188774536 /nfs/dbraw/zinc/77/45/36/1188774536.db2.gz XMZXQAYOIYLMNO-UHFFFAOYSA-N 2 0 190.290 1.612 40 0 ADABRP C[NH+](C)C[C@@H]1CC=CC[C@H]1C[NH+](C)C 1662598 342955190 /nfs/dbraw/zinc/95/51/90/342955190.db2.gz SKTKZEYAEQODSX-RYUDHWBXSA-N 2 0 196.338 1.692 40 0 ADABRP C[NH+](C)C[C@H]1CC=CC[C@@H]1C[NH+](C)C 1662599 342955241 /nfs/dbraw/zinc/95/52/41/342955241.db2.gz SKTKZEYAEQODSX-VXGBXAGGSA-N 2 0 196.338 1.692 40 0 ADABRP C[N@@H+]1CC[C@H]([NH3+])[C@H]2CCCC[C@@H]21 4342936 342990940 /nfs/dbraw/zinc/99/09/40/342990940.db2.gz BLYUFWSKCMEZSN-UTLUCORTSA-N 2 0 168.284 1.208 40 0 ADABRP CCc1[nH+]c(CC[NH3+])c2ccccn12 11569821 343022634 /nfs/dbraw/zinc/02/26/34/343022634.db2.gz OWQSJCBUVUZBMZ-UHFFFAOYSA-N 2 0 189.262 1.398 40 0 ADABRP Cc1[nH+]c(CC[NH3+])c2ccccn12 11569820 343022639 /nfs/dbraw/zinc/02/26/39/343022639.db2.gz NKCMXAGZHXROCW-UHFFFAOYSA-N 2 0 175.235 1.144 40 0 ADABRP C[C@H]([NH3+])CC[NH+]1CCCCC1 13483559 343035135 /nfs/dbraw/zinc/03/51/35/343035135.db2.gz CHSYXGNAAHBZSJ-VIFPVBQESA-N 2 0 156.273 1.210 40 0 ADABRP C[C@H]1CCCC[N@@H+]1CCC(N)=[NH2+] 19507547 343056568 /nfs/dbraw/zinc/05/65/68/343056568.db2.gz BYNSIDRUIQHRPL-QMMMGPOBSA-N 2 0 169.272 1.187 40 0 ADABRP CC1(C)[C@@H]2CC[C@@]1(C)[C@H]([NH3+])[C@@H]2[NH3+] 22029297 343077587 /nfs/dbraw/zinc/07/75/87/343077587.db2.gz JDSTZCGXMYNMOI-DQUBFYRCSA-N 2 0 168.284 1.097 40 0 ADABRP CCC[N@H+](C)CC1([NH3+])CCCCC1 37098556 343159768 /nfs/dbraw/zinc/15/97/68/343159768.db2.gz HGGLESPOOKAJHP-UHFFFAOYSA-N 2 0 184.327 1.990 40 0 ADABRP C[NH+](C)[C@H]1[C@@H]([NH3+])[C@@]2(C)CC[C@@H]1C2(C)C 39738153 343214133 /nfs/dbraw/zinc/21/41/33/343214133.db2.gz OUZQMGJXQSDLJO-BTQIBKBOSA-N 2 0 196.338 1.700 40 0 ADABRP CCCC[NH2+]CC[NH2+][C@@H](C)CC 39712254 343213994 /nfs/dbraw/zinc/21/39/94/343213994.db2.gz FCFKNPHNRJWRRH-JTQLQIEISA-N 2 0 172.316 1.764 40 0 ADABRP CCCC[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845167 343273182 /nfs/dbraw/zinc/27/31/82/343273182.db2.gz JHMXTLXVCHIQMC-ULKQDVFKSA-N 2 0 168.284 1.066 40 0 ADABRP CCC[N@H+](C)CCCCC[NH3+] 49580654 343276214 /nfs/dbraw/zinc/27/62/14/343276214.db2.gz GBOUOCMLTNNQCU-UHFFFAOYSA-N 2 0 158.289 1.457 40 0 ADABRP C[N@@H+]1CCC[C@@H](C[NH2+]C2CC2)C1 53656278 343314811 /nfs/dbraw/zinc/31/48/11/343314811.db2.gz VGROONCVYQCBOJ-VIFPVBQESA-N 2 0 168.284 1.080 40 0 ADABRP CC(C)[C@@H]([NH3+])CC[NH+]1CCCC1 58058390 343338951 /nfs/dbraw/zinc/33/89/51/343338951.db2.gz MCDCAYYTIAHQLF-JTQLQIEISA-N 2 0 170.300 1.456 40 0 ADABRP CC(C)[C@H]([NH3+])CC[NH+]1CCCCC1 58058380 343338902 /nfs/dbraw/zinc/33/89/02/343338902.db2.gz JJACBNXTBZJEON-LLVKDONJSA-N 2 0 184.327 1.846 40 0 ADABRP Cc1[nH+]c(CC[NH3+])n2ccccc12 82399017 343601230 /nfs/dbraw/zinc/60/12/30/343601230.db2.gz OVZNMGWTFTVHDK-UHFFFAOYSA-N 2 0 175.235 1.144 40 0 ADABRP C[C@]1([NH3+])CCN(c2cc[nH+]cc2)C1 95098148 343681942 /nfs/dbraw/zinc/68/19/42/343681942.db2.gz DJTHTWXRJPISIX-JTQLQIEISA-N 2 0 177.251 1.009 40 0 ADABRP CCCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)[C@@H]1C 95093783 343680899 /nfs/dbraw/zinc/68/08/99/343680899.db2.gz FUMKHZQQAHPODH-SDDRHHMPSA-N 2 0 196.338 1.716 40 0 ADABRP C[C@H]([NH3+])CC[N@@H+]1CCC[C@H](C)C1 108018013 343750743 /nfs/dbraw/zinc/75/07/43/343750743.db2.gz QGARHSIQNPMJPI-UWVGGRQHSA-N 2 0 170.300 1.456 40 0 ADABRP C#[N+]C([N+]#C)=S(C)C 19326365 166044469 /nfs/dbraw/zinc/04/44/69/166044469.db2.gz QJYWJWPBZYUFTJ-UHFFFAOYSA-N 2 0 128.200 1.528 40 0 ADABRP C1CC(CC[NH2+]C2CC2)CC[NH2+]1 40408498 166083433 /nfs/dbraw/zinc/08/34/33/166083433.db2.gz JENVVHWDSZXEAM-UHFFFAOYSA-N 2 0 168.284 1.128 40 0 ADABRP C1CCC(C[NH2+]C2CC[NH2+]CC2)CC1 38040837 166086662 /nfs/dbraw/zinc/08/66/62/166086662.db2.gz IRGKSSGGAFUSET-UHFFFAOYSA-N 2 0 196.338 1.908 40 0 ADABRP C1CCC([N@@H+]2CC[C@H]3C[NH2+]C[C@H]32)CC1 96054123 166086758 /nfs/dbraw/zinc/08/67/58/166086758.db2.gz NYESACWTAUUNIB-CMPLNLGQSA-N 2 0 194.322 1.613 40 0 ADABRP C1CCC(C[N@@H+]2CC[C@H]3C[NH2+]C[C@H]32)C1 96054120 166086935 /nfs/dbraw/zinc/08/69/35/166086935.db2.gz LIHBBLKYWQHWFG-NWDGAFQWSA-N 2 0 194.322 1.470 40 0 ADABRP C1CCC([N@@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)C1 85282052 166087034 /nfs/dbraw/zinc/08/70/34/166087034.db2.gz CVFHKZGZKSRXDO-AOOOYVTPSA-N 2 0 180.295 1.080 40 0 ADABRP C1CCC([NH2+][C@@H]2CC[NH2+]C2)CC1 86724247 166087203 /nfs/dbraw/zinc/08/72/03/166087203.db2.gz QUULEWXLKXSVBI-SNVBAGLBSA-N 2 0 168.284 1.271 40 0 ADABRP C1CCC([NH+]2C[C@@H]3C[NH2+]C[C@H]3C2)CC1 39348988 166087820 /nfs/dbraw/zinc/08/78/20/166087820.db2.gz YEPWBBADTLMVMH-QWRGUYRKSA-N 2 0 194.322 1.470 40 0 ADABRP C1CCC([N@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)CC1 39348986 166087943 /nfs/dbraw/zinc/08/79/43/166087943.db2.gz YEPWBBADTLMVMH-PHIMTYICSA-N 2 0 194.322 1.470 40 0 ADABRP C1CCC([NH+]2C[C@H]3C[NH2+]C[C@@H]3C2)CC1 39348987 166087981 /nfs/dbraw/zinc/08/79/81/166087981.db2.gz YEPWBBADTLMVMH-GHMZBOCLSA-N 2 0 194.322 1.470 40 0 ADABRP C1CCC([NH2+][C@H]2CC[NH2+]C2)CC1 86724249 166088329 /nfs/dbraw/zinc/08/83/29/166088329.db2.gz QUULEWXLKXSVBI-JTQLQIEISA-N 2 0 168.284 1.271 40 0 ADABRP C1CC[N@@H+]2C[C@@H]3C[NH2+]C[C@@H](C3)[C@H]2C1 8764780 166090921 /nfs/dbraw/zinc/09/09/21/166090921.db2.gz XJIDULRGKIKAHC-HBNTYKKESA-N 2 0 180.295 1.080 40 0 biogenic ADABRP C1CC[NH2+][C@@]2(CC1)CCCC[NH2+]C2 96028479 166091027 /nfs/dbraw/zinc/09/10/27/166091027.db2.gz VLUGSELMQOSXKU-NSHDSACASA-N 2 0 182.311 1.662 40 0 ADABRP C1CC[NH2+][C@]2(CC1)CCCC[NH2+]C2 96028480 166092027 /nfs/dbraw/zinc/09/20/27/166092027.db2.gz VLUGSELMQOSXKU-LLVKDONJSA-N 2 0 182.311 1.662 40 0 ADABRP C1C[N@@H+](CC2CC2)[C@@]2(C1)CC[NH2+]C2 96203048 166095746 /nfs/dbraw/zinc/09/57/46/166095746.db2.gz PZTYNEQPTJFJAO-NSHDSACASA-N 2 0 180.295 1.224 40 0 ADABRP C1C[N@@H+](CC2CC2)[C@]2(C1)CC[NH2+]C2 96203049 166096381 /nfs/dbraw/zinc/09/63/81/166096381.db2.gz PZTYNEQPTJFJAO-LLVKDONJSA-N 2 0 180.295 1.224 40 0 ADABRP C1C[NH2+]C[C@]2(C1)CCN2CC1CC1 96050965 166097917 /nfs/dbraw/zinc/09/79/17/166097917.db2.gz ZIJLPEIAAPRBGJ-NSHDSACASA-N 2 0 180.295 1.224 40 0 ADABRP CC(C)(C)C[NH2+][C@H]1CC[C@H]([NH3+])CC1 100809914 166353688 /nfs/dbraw/zinc/35/36/88/166353688.db2.gz IAONNRYMDNGHSC-AOOOYVTPSA-N 2 0 184.327 1.892 40 0 ADABRP CC(C)(C)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845173 166359032 /nfs/dbraw/zinc/35/90/32/166359032.db2.gz KOBBIZUHSYCCIG-JVHMLUBASA-N 2 0 168.284 1.064 40 0 ADABRP CC(C)[NH+](CCCC[NH3+])C(C)C 34539893 166514587 /nfs/dbraw/zinc/51/45/87/166514587.db2.gz OWRQMOQBTYIJQC-UHFFFAOYSA-N 2 0 172.316 1.844 40 0 ADABRP CC(C)[NH2+][C@H]1CC[C@H]([NH+](C)C)CC1 247982414 166547936 /nfs/dbraw/zinc/54/79/36/166547936.db2.gz HRANAUCRFPISIC-XYPYZODXSA-N 2 0 184.327 1.857 40 0 ADABRP CC(C)[NH2+][C@H]1CC[C@H]([NH+](C)C)CC1 100178737 166548814 /nfs/dbraw/zinc/54/88/14/166548814.db2.gz HRANAUCRFPISIC-PHIMTYICSA-N 2 0 184.327 1.857 40 0 ADABRP CC1(C)[C@](C)([NH3+])CC[C@@]1(C)[NH3+] 217720472 166703171 /nfs/dbraw/zinc/70/31/71/166703171.db2.gz FWSVBSVOKMRZMK-RKDXNWHRSA-N 2 0 156.273 1.241 40 0 ADABRP CC1CC[NH+](C[C@@H]2C[C@H]2C[NH3+])CC1 96509379 166749156 /nfs/dbraw/zinc/74/91/56/166749156.db2.gz PBJYRCFSEMFMMY-QWRGUYRKSA-N 2 0 182.311 1.313 40 0 ADABRP CCC[NH2+][C@H]1CCCC[C@@H]1[NH3+] 166782695 167002265 /nfs/dbraw/zinc/00/22/65/167002265.db2.gz POGIGDVCSATMBA-IUCAKERBSA-N 2 0 156.273 1.256 40 0 ADABRP CCC[NH2+][C@H]1CCCC[C@H]1[NH3+] 166782931 167004237 /nfs/dbraw/zinc/00/42/37/167004237.db2.gz POGIGDVCSATMBA-BDAKNGLRSA-N 2 0 156.273 1.256 40 0 ADABRP CCC[C@@H]([NH3+])C[NH+]1CCC(C)CC1 36873489 167043293 /nfs/dbraw/zinc/04/32/93/167043293.db2.gz CNCQUTRZXMUQGP-LLVKDONJSA-N 2 0 184.327 1.846 40 0 ADABRP CCC[C@@H]([NH3+])C[NH+]1CCCC1 36873491 167044764 /nfs/dbraw/zinc/04/47/64/167044764.db2.gz OFZVYYKXWQHOAC-SECBINFHSA-N 2 0 156.273 1.210 40 0 ADABRP CCC[C@@H]([NH2+]C)[C@@H](CC)C[NH3+] 1662279 167047214 /nfs/dbraw/zinc/04/72/14/167047214.db2.gz AZWUCUNMNBIVQG-DTWKUNHWSA-N 2 0 158.289 1.359 40 0 ADABRP CCC[C@@H]([NH2+]C)[C@H](CC)C[NH3+] 1662281 167047398 /nfs/dbraw/zinc/04/73/98/167047398.db2.gz AZWUCUNMNBIVQG-RKDXNWHRSA-N 2 0 158.289 1.359 40 0 ADABRP CCC[C@H]([NH2+]C)[C@@H](CC)C[NH3+] 1662278 167081602 /nfs/dbraw/zinc/08/16/02/167081602.db2.gz AZWUCUNMNBIVQG-IUCAKERBSA-N 2 0 158.289 1.359 40 0 ADABRP CCC[C@H]([NH3+])C[NH+]1CCCC1 36873490 167081643 /nfs/dbraw/zinc/08/16/43/167081643.db2.gz OFZVYYKXWQHOAC-VIFPVBQESA-N 2 0 156.273 1.210 40 0 ADABRP CCC[C@H]([NH2+]C)[C@H](CC)C[NH3+] 1662280 167082946 /nfs/dbraw/zinc/08/29/46/167082946.db2.gz AZWUCUNMNBIVQG-BDAKNGLRSA-N 2 0 158.289 1.359 40 0 ADABRP CCC[C@H]([NH3+])C[NH+]1CCC(C)CC1 36873488 167083003 /nfs/dbraw/zinc/08/30/03/167083003.db2.gz CNCQUTRZXMUQGP-NSHDSACASA-N 2 0 184.327 1.846 40 0 ADABRP CC[NH+](CC)CCC[NH+](C)C 2572544 167166498 /nfs/dbraw/zinc/16/64/98/167166498.db2.gz NVPUVLBCRYPSIO-UHFFFAOYSA-N 2 0 158.289 1.280 40 0 ADABRP CC[NH+](CC)CC[C@@H]([NH3+])C(C)C 58058346 167167012 /nfs/dbraw/zinc/16/70/12/167167012.db2.gz NDGKKPCAIFDDEJ-SNVBAGLBSA-N 2 0 172.316 1.702 40 0 ADABRP CC[NH+](CC)CCSCC[NH3+] 19505031 167167665 /nfs/dbraw/zinc/16/76/65/167167665.db2.gz FSGDHPVKRPWGQA-UHFFFAOYSA-N 2 0 176.329 1.020 40 0 ADABRP CC[NH+](CC)CC[C@H]([NH3+])C(C)C 58058343 167167668 /nfs/dbraw/zinc/16/76/68/167167668.db2.gz NDGKKPCAIFDDEJ-JTQLQIEISA-N 2 0 172.316 1.702 40 0 ADABRP CC[NH+](CC)C[C@@H]([NH3+])CCSC 39794806 167167777 /nfs/dbraw/zinc/16/77/77/167167777.db2.gz BIOJYPYCZZRBDF-VIFPVBQESA-N 2 0 190.356 1.409 40 0 ADABRP CC[NH+](CC)C[C@H]([NH3+])CCSC 96523867 167168485 /nfs/dbraw/zinc/16/84/85/167168485.db2.gz BIOJYPYCZZRBDF-SECBINFHSA-N 2 0 190.356 1.409 40 0 ADABRP CC[NH+](CC)C[C@H]1C[C@@H]1C[NH2+]C 96509354 167168924 /nfs/dbraw/zinc/16/89/24/167168924.db2.gz AAQDWTHMOBQGNJ-NXEZZACHSA-N 2 0 170.300 1.184 40 0 ADABRP CC[NH+](CC)C[C@@H]1C[C@H]1C[NH2+]C 96509355 167170959 /nfs/dbraw/zinc/17/09/59/167170959.db2.gz AAQDWTHMOBQGNJ-UWVGGRQHSA-N 2 0 170.300 1.184 40 0 ADABRP CC[NH+](CC)C[C@@H]1C[C@@H]1C[NH2+]C 96509353 167171372 /nfs/dbraw/zinc/17/13/72/167171372.db2.gz AAQDWTHMOBQGNJ-ZJUUUORDSA-N 2 0 170.300 1.184 40 0 ADABRP CC[NH+](CC)C[C@H]1C[C@H]1C[NH2+]C 96509356 167171545 /nfs/dbraw/zinc/17/15/45/167171545.db2.gz AAQDWTHMOBQGNJ-VHSXEESVSA-N 2 0 170.300 1.184 40 0 ADABRP CC[NH+](CC)[C@H]1CC[C@H]([NH3+])CC1 238260103 167173979 /nfs/dbraw/zinc/17/39/79/167173979.db2.gz ZFWPGRUTHAZDBK-AOOOYVTPSA-N 2 0 170.300 1.598 40 0 ADABRP CC[NH+]1CCC(C2CC[NH2+]CC2)CC1 26443007 167200299 /nfs/dbraw/zinc/20/02/99/167200299.db2.gz CSZAEDPCZSKGHE-UHFFFAOYSA-N 2 0 196.338 1.718 40 0 in-vitro ADABRP CC[N@@H+]1CCCCC12CC[NH2+]CC2 96217552 167204111 /nfs/dbraw/zinc/20/41/11/167204111.db2.gz GWOHOEJMWLRSDC-UHFFFAOYSA-N 2 0 182.311 1.614 40 0 ADABRP CC[N@@H+]1CCC[C@@H]1CCC[NH2+]C 218326268 167205852 /nfs/dbraw/zinc/20/58/52/167205852.db2.gz IEPGYIBDTMTBAM-JTQLQIEISA-N 2 0 170.300 1.470 40 0 ADABRP CC[N@@H+]1CCC[C@H]1CCC[NH2+]C 218326327 167206261 /nfs/dbraw/zinc/20/62/61/167206261.db2.gz IEPGYIBDTMTBAM-SNVBAGLBSA-N 2 0 170.300 1.470 40 0 ADABRP CC[NH2+]C1CCC([NH2+]CC)CC1 8465008 167259667 /nfs/dbraw/zinc/25/96/67/167259667.db2.gz CUIZUYYYLYCCKX-UHFFFAOYSA-N 2 0 170.300 1.517 40 0 ADABRP CC[NH2+]C1CCC([NH+](C)C)CC1 79437526 167260438 /nfs/dbraw/zinc/26/04/38/167260438.db2.gz OCGCJISPOYIXKL-UHFFFAOYSA-N 2 0 170.300 1.469 40 0 ADABRP CC[NH2+]CCC[C@H]1CCC[N@@H+]1C 149914713 167261013 /nfs/dbraw/zinc/26/10/13/167261013.db2.gz CJGWRPYKBLZPND-JTQLQIEISA-N 2 0 170.300 1.470 40 0 ADABRP CC[NH2+]CCC[C@H]1CCC[N@@H+]1CC 218326489 167262895 /nfs/dbraw/zinc/26/28/95/167262895.db2.gz MBNVPNVYDFPDMH-NSHDSACASA-N 2 0 184.327 1.860 40 0 ADABRP CC[NH2+]CCC[C@@H]1CCC[N@@H+]1C 149914475 167263550 /nfs/dbraw/zinc/26/35/50/167263550.db2.gz CJGWRPYKBLZPND-SNVBAGLBSA-N 2 0 170.300 1.470 40 0 ADABRP CC[NH2+]CCC[C@@H]1CCC[N@@H+]1CC 218326412 167263586 /nfs/dbraw/zinc/26/35/86/167263586.db2.gz MBNVPNVYDFPDMH-LLVKDONJSA-N 2 0 184.327 1.860 40 0 ADABRP CC[NH2+][C@H]1CC[C@H]([NH+](C)C)CC1 100178721 167291838 /nfs/dbraw/zinc/29/18/38/167291838.db2.gz OCGCJISPOYIXKL-AOOOYVTPSA-N 2 0 170.300 1.469 40 0 ADABRP CC[NH2+][C@H]1CC[C@H]([NH+](C)C)CC1 242581710 167292343 /nfs/dbraw/zinc/29/23/43/167292343.db2.gz OCGCJISPOYIXKL-MGCOHNPYSA-N 2 0 170.300 1.469 40 0 ADABRP CC[C@H](C)[NH2+]CC[NH2+][C@@H](C)CC 39712267 167616302 /nfs/dbraw/zinc/61/63/02/167616302.db2.gz MLUUZUJIIRYWBJ-UWVGGRQHSA-N 2 0 172.316 1.763 40 0 ADABRP C[NH+](C)C1CCC([NH2+]C2CC2)CC1 79437549 167830732 /nfs/dbraw/zinc/83/07/32/167830732.db2.gz MEGNRGDMFNKSGE-UHFFFAOYSA-N 2 0 182.311 1.611 40 0 ADABRP C[NH+](C)CCC[C@@H]1CCC[NH2+]C1 34449395 167835462 /nfs/dbraw/zinc/83/54/62/167835462.db2.gz WSZKVJNQUXYCIG-JTQLQIEISA-N 2 0 170.300 1.328 40 0 ADABRP C[NH+](C)[C@H]1[C@H]2CC[C@@](C)([C@H]1[NH3+])C2(C)C 245240217 167851913 /nfs/dbraw/zinc/85/19/13/167851913.db2.gz OUZQMGJXQSDLJO-WDCWCFNPSA-N 2 0 196.338 1.700 40 0 ADABRP C[NH2+]CCCC[C@@H]1CCC[NH2+]C1 95097655 167991759 /nfs/dbraw/zinc/99/17/59/167991759.db2.gz HCOFSPCFAYWYIT-SNVBAGLBSA-N 2 0 170.300 1.376 40 0 ADABRP C[NH2+]CCCCCC[NH+](C)C 34440892 167993041 /nfs/dbraw/zinc/99/30/41/167993041.db2.gz ZETYUTMSJWMKNQ-UHFFFAOYSA-N 2 0 158.289 1.328 40 0 ADABRP C[NH2+]CCC[C@H]1CCC[N@@H+]1C 203894796 167993827 /nfs/dbraw/zinc/99/38/27/167993827.db2.gz FOGGQBDCNSDMGW-VIFPVBQESA-N 2 0 156.273 1.080 40 0 ADABRP C[NH2+]CCC[NH2+]Cc1cccs1 8377284 167993882 /nfs/dbraw/zinc/99/38/82/167993882.db2.gz AKWYSLOMELVPOX-UHFFFAOYSA-N 2 0 184.308 1.447 40 0 ADABRP C[NH2+]C[C@@H]1CCC[N@@H+]1C(C)C 22029283 168006424 /nfs/dbraw/zinc/00/64/24/168006424.db2.gz WVHPHXPWMKBLQA-VIFPVBQESA-N 2 0 156.273 1.079 40 0 ADABRP C[NH2+]C[C@@H]1CCC[N@H+](CC2CC2)C1 11888637 168006523 /nfs/dbraw/zinc/00/65/23/168006523.db2.gz DSCVKKYLJBXVIA-NSHDSACASA-N 2 0 182.311 1.328 40 0 ADABRP C[NH2+]C[C@@H]1C[C@@H]1C[NH+]1CCCCCC1 96509365 168008509 /nfs/dbraw/zinc/00/85/09/168008509.db2.gz UAGPIISNSMLXTF-NWDGAFQWSA-N 2 0 196.338 1.718 40 0 ADABRP C[NH2+]C[C@@H]1C[C@H]1C[NH+]1CCCCCC1 96509367 168008518 /nfs/dbraw/zinc/00/85/18/168008518.db2.gz UAGPIISNSMLXTF-RYUDHWBXSA-N 2 0 196.338 1.718 40 0 ADABRP C[NH2+]C[C@H](C)N1CCCCC1 22073574 168009368 /nfs/dbraw/zinc/00/93/68/168009368.db2.gz QMZHYUUMKOYFBY-VIFPVBQESA-N 2 0 156.273 1.080 40 0 ADABRP C[NH2+]C[C@@H]1C[C@@H]1C[NH+]1CCC(C)CC1 96509372 168009712 /nfs/dbraw/zinc/00/97/12/168009712.db2.gz IFJTYAQWNMSMQT-NWDGAFQWSA-N 2 0 196.338 1.574 40 0 ADABRP C[NH2+]C[C@@H]1C[C@H]1C[NH+]1CCC(C)CC1 96509371 168010138 /nfs/dbraw/zinc/01/01/38/168010138.db2.gz IFJTYAQWNMSMQT-RYUDHWBXSA-N 2 0 196.338 1.574 40 0 ADABRP C[NH2+]C[C@H]1CCC[N@H+](CC2CC2)C1 11888641 168012339 /nfs/dbraw/zinc/01/23/39/168012339.db2.gz DSCVKKYLJBXVIA-LLVKDONJSA-N 2 0 182.311 1.328 40 0 ADABRP C[NH2+]C[C@H]1CCC[N@@H+]1C(C)C 22073394 168012886 /nfs/dbraw/zinc/01/28/86/168012886.db2.gz WVHPHXPWMKBLQA-SECBINFHSA-N 2 0 156.273 1.079 40 0 ADABRP C[NH2+]C[C@H]1C[C@@H]1C[NH+]1CCC(C)CC1 96509370 168013734 /nfs/dbraw/zinc/01/37/34/168013734.db2.gz IFJTYAQWNMSMQT-VXGBXAGGSA-N 2 0 196.338 1.574 40 0 ADABRP C[NH2+]C[C@H]1C[C@@H]1C[NH+]1CCCCCC1 96509366 168013787 /nfs/dbraw/zinc/01/37/87/168013787.db2.gz UAGPIISNSMLXTF-VXGBXAGGSA-N 2 0 196.338 1.718 40 0 ADABRP C[NH2+]C[C@H]1C[C@H]1C[NH+]1CCCCCC1 96509368 168014437 /nfs/dbraw/zinc/01/44/37/168014437.db2.gz UAGPIISNSMLXTF-NEPJUHHUSA-N 2 0 196.338 1.718 40 0 ADABRP C[NH2+]C[C@H]1C[C@H]1C[NH+]1CCC(C)CC1 96509369 168014741 /nfs/dbraw/zinc/01/47/41/168014741.db2.gz IFJTYAQWNMSMQT-NEPJUHHUSA-N 2 0 196.338 1.574 40 0 ADABRP C[NH2+][C@H]1CC[C@H]([N@H+](C)C2CC2)CC1 242581667 168042876 /nfs/dbraw/zinc/04/28/76/168042876.db2.gz OBBYPLVJNQWUFV-MGCOHNPYSA-N 2 0 182.311 1.611 40 0 ADABRP C[NH2+][C@H]1CC[C@H]([NH+](C)C)CC1 100178565 168043031 /nfs/dbraw/zinc/04/30/31/168043031.db2.gz HJANWHMCHVPVJK-DTORHVGOSA-N 2 0 156.273 1.079 40 0 ADABRP C[NH2+][C@H]1CC[C@H]([N@H+](C)C(C)C)CC1 100178734 168043296 /nfs/dbraw/zinc/04/32/96/168043296.db2.gz KCWOJKXMIGGBAT-PHIMTYICSA-N 2 0 184.327 1.857 40 0 ADABRP C[NH2+][C@H]1CC[C@H]([N@H+](C)C2CC2)CC1 100178700 168043818 /nfs/dbraw/zinc/04/38/18/168043818.db2.gz OBBYPLVJNQWUFV-AOOOYVTPSA-N 2 0 182.311 1.611 40 0 ADABRP C[NH2+][C@H]1CC[C@H]([N@H+](C)C(C)C)CC1 242543507 168044090 /nfs/dbraw/zinc/04/40/90/168044090.db2.gz KCWOJKXMIGGBAT-XYPYZODXSA-N 2 0 184.327 1.857 40 0 ADABRP C[C@@H]([NH3+])CCCC[C@@H](C)[NH3+] 39221852 168362308 /nfs/dbraw/zinc/36/23/08/168362308.db2.gz QJPHURHRDPERAB-HTQZYQBOSA-N 2 0 144.262 1.241 40 0 ADABRP C[C@@H]([NH3+])CC[NH+]1CCCCC1 13483556 168362837 /nfs/dbraw/zinc/36/28/37/168362837.db2.gz CHSYXGNAAHBZSJ-SECBINFHSA-N 2 0 156.273 1.210 40 0 ADABRP C[C@@H]([NH3+])CC[N@H+](C)Cc1ccccc1 35717307 168362860 /nfs/dbraw/zinc/36/28/60/168362860.db2.gz FNLTZOAXHYFOBJ-LLVKDONJSA-N 2 0 192.306 1.856 40 0 ADABRP C[C@@H]([NH3+])CC[N@@H+]1CCC[C@@H](C)C1 20429200 168363277 /nfs/dbraw/zinc/36/32/77/168363277.db2.gz QGARHSIQNPMJPI-NXEZZACHSA-N 2 0 170.300 1.456 40 0 ADABRP C[C@H]([NH3+])CCCC[C@@H](C)[NH3+] 39221851 168547545 /nfs/dbraw/zinc/54/75/45/168547545.db2.gz QJPHURHRDPERAB-OCAPTIKFSA-N 2 0 144.262 1.241 40 0 ADABRP C[C@H]([C@@H]1CCC[NH2+]1)[C@@H](C)[C@@H]1CCC[NH2+]1 242688634 168590041 /nfs/dbraw/zinc/59/00/41/168590041.db2.gz VVOTWZRERIMSMB-USZNOCQGSA-N 2 0 196.338 1.763 40 0 ADABRP C[C@H]1CCC[C@H](C)[NH+]1CCC(N)=[NH2+] 34754757 168611849 /nfs/dbraw/zinc/61/18/49/168611849.db2.gz FUKDAHZYZHEYLM-IUCAKERBSA-N 2 0 183.299 1.575 40 0 ADABRP Fc1ccc([C@H]2C[NH2+]CCCN2)cc1 22462459 169084994 /nfs/dbraw/zinc/08/49/94/169084994.db2.gz OXKNIHOYPDELEZ-LLVKDONJSA-N 2 0 194.253 1.450 40 0 ADABRP Fc1cccc([C@@H]2C[NH2+]CCCN2)c1 22462442 169085713 /nfs/dbraw/zinc/08/57/13/169085713.db2.gz KYRIRQVVVKBTIE-NSHDSACASA-N 2 0 194.253 1.450 40 0 ADABRP NC(=[NH2+])CC[NH+]1CCCCCC1 19423873 169135813 /nfs/dbraw/zinc/13/58/13/169135813.db2.gz BWXNETHQXSKSFZ-UHFFFAOYSA-N 2 0 169.272 1.188 40 0 ADABRP NC(=[NH2+])CCCCCCCCC(N)=[NH2+] 1762415 169135839 /nfs/dbraw/zinc/13/58/39/169135839.db2.gz ICPKZJZCIILKLV-UHFFFAOYSA-N 2 0 198.314 1.979 40 0 ADABRP NC(=[NH2+])CCCCCCC(N)=[NH2+] 2547220 169136463 /nfs/dbraw/zinc/13/64/63/169136463.db2.gz BVHMSBKWWMXRLG-UHFFFAOYSA-N 2 0 170.260 1.199 40 0 ADABRP [NH2+]=C(CCCC[NH+]1CCCCC1)NO 3174253 169136598 /nfs/dbraw/zinc/13/65/98/169136598.db2.gz FNWMATXEABUAAH-UHFFFAOYSA-N 2 0 199.298 1.599 40 0 ADABRP NC(=[NH2+])SCC[NH+]1CCCCC1 3954346 169139987 /nfs/dbraw/zinc/13/99/87/169139987.db2.gz NWQLWQQMPXWCCB-UHFFFAOYSA-N 2 0 187.312 1.099 40 0 in-vitro ADABRP [NH3+]C1C/C=C\CC([NH3+])C/C=C\C1 13407452 169172878 /nfs/dbraw/zinc/17/28/78/169172878.db2.gz VFUUSRWQGIGDII-LOKDLIDFSA-N 2 0 166.268 1.327 40 0 ADABRP [NH3+]C1[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]12 26896060 169173342 /nfs/dbraw/zinc/17/33/42/169173342.db2.gz AWZOKHOIEDMSLL-FOSCPWQOSA-N 2 0 188.274 1.076 40 0 ADABRP [NH3+]C1CCC2(CCC[NH2+]2)CC1 96029000 169173827 /nfs/dbraw/zinc/17/38/27/169173827.db2.gz TYQMUTMJDAPQFK-UHFFFAOYSA-N 2 0 154.257 1.010 40 0 ADABRP [NH3+]CC12C[C@@H]3C[C@@H](CC([NH3+])(C3)C1)C2 333468 169178051 /nfs/dbraw/zinc/17/80/51/169178051.db2.gz YKVYOMBTOSDEKX-IXBNRNDTSA-N 2 0 180.295 1.243 40 0 ADABRP [NH3+]CCC1CC[NH+](C2CC2)CC1 71496361 169178953 /nfs/dbraw/zinc/17/89/53/169178953.db2.gz TVFXMOTWSNZVET-UHFFFAOYSA-N 2 0 168.284 1.210 40 0 ADABRP [NH3+]CCC1CC[NH+](CC2CC2)CC1 15423983 169179183 /nfs/dbraw/zinc/17/91/83/169179183.db2.gz GBQILJZKZDFATC-UHFFFAOYSA-N 2 0 182.311 1.457 40 0 ADABRP [NH3+]CCCC(CCC[NH3+])C(F)(F)F 96509631 169179995 /nfs/dbraw/zinc/17/99/95/169179995.db2.gz KWKYMVFYPQCAFQ-UHFFFAOYSA-N 2 0 198.232 1.643 40 0 ADABRP [NH3+]CCCCCOCCCCC[NH3+] 1561464 169180068 /nfs/dbraw/zinc/18/00/68/169180068.db2.gz FFEKEPNLQVJRKO-UHFFFAOYSA-N 2 0 188.315 1.261 40 0 ADABRP [NH3+]CCCCC[NH+]1CCSCC1 49580675 169180069 /nfs/dbraw/zinc/18/00/69/169180069.db2.gz XQZIIGSDVXYTQL-UHFFFAOYSA-N 2 0 188.340 1.164 40 0 ADABRP [NH3+]CCCCC[C@H]([NH3+])c1cccnc1 6733586 169180153 /nfs/dbraw/zinc/18/01/53/169180153.db2.gz JZWKUHYWTJBFGL-NSHDSACASA-N 2 0 193.294 1.601 40 0 ADABRP [NH3+]CCCCCC[NH+]1CCCC1 2029191 169180223 /nfs/dbraw/zinc/18/02/23/169180223.db2.gz GXGCCJZIBRWRLW-UHFFFAOYSA-N 2 0 170.300 1.601 40 0 ADABRP [NH3+]CCCCC[C@H]([NH3+])c1ccccn1 6733584 169180391 /nfs/dbraw/zinc/18/03/91/169180391.db2.gz GNQBMXAJDPPZRA-JTQLQIEISA-N 2 0 193.294 1.601 40 0 ADABRP [NH3+]CCCCC[C@@H]([NH3+])c1cccnc1 6733585 169180413 /nfs/dbraw/zinc/18/04/13/169180413.db2.gz JZWKUHYWTJBFGL-LLVKDONJSA-N 2 0 193.294 1.601 40 0 ADABRP [NH3+]CCCCC[C@@H]([NH3+])c1ccccn1 6733583 169180760 /nfs/dbraw/zinc/18/07/60/169180760.db2.gz GNQBMXAJDPPZRA-SNVBAGLBSA-N 2 0 193.294 1.601 40 0 ADABRP [NH3+]CCCCC[C@H]([NH3+])c1ccncc1 6733588 169180874 /nfs/dbraw/zinc/18/08/74/169180874.db2.gz DBBDWCHJVDAPOZ-NSHDSACASA-N 2 0 193.294 1.601 40 0 ADABRP [NH3+]CCCCC[C@@H]([NH3+])c1ccncc1 6733587 169181308 /nfs/dbraw/zinc/18/13/08/169181308.db2.gz DBBDWCHJVDAPOZ-LLVKDONJSA-N 2 0 193.294 1.601 40 0 ADABRP [NH3+]CCCC[NH2+]CCCC1CCC1 96528622 169182362 /nfs/dbraw/zinc/18/23/62/169182362.db2.gz YMPGISPGPHSCAN-UHFFFAOYSA-N 2 0 184.327 1.895 40 0 ADABRP [NH3+]CCC[N@@H+]1CC[C@@H]2CCCC[C@H]2C1 6760979 169183115 /nfs/dbraw/zinc/18/31/15/169183115.db2.gz VMADRRIRDVTPMA-RYUDHWBXSA-N 2 0 196.338 1.847 40 0 ADABRP [NH3+]CCC[NH2+]CCCC1CCC1 96528620 169183152 /nfs/dbraw/zinc/18/31/52/169183152.db2.gz SCABOGYPLIWXMR-UHFFFAOYSA-N 2 0 170.300 1.505 40 0 ADABRP [NH3+]CCC[NH2+]C[C@@H]1CC=CCC1 37713443 169183225 /nfs/dbraw/zinc/18/32/25/169183225.db2.gz ANWJTJKBUWWKHO-SNVBAGLBSA-N 2 0 168.284 1.281 40 0 ADABRP [NH3+]CCC[NH2+]C/C=C/c1ccccc1 51790470 169183390 /nfs/dbraw/zinc/18/33/90/169183390.db2.gz LDQHVFFROZFSAP-XBXARRHUSA-N 2 0 190.290 1.638 40 0 ADABRP [NH3+]CCC[NH2+]C[C@H]1CC=CCC1 37713444 169183870 /nfs/dbraw/zinc/18/38/70/169183870.db2.gz ANWJTJKBUWWKHO-JTQLQIEISA-N 2 0 168.284 1.281 40 0 ADABRP [NH3+]CCC[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1 6760976 169184084 /nfs/dbraw/zinc/18/40/84/169184084.db2.gz VMADRRIRDVTPMA-NWDGAFQWSA-N 2 0 196.338 1.847 40 0 ADABRP [NH3+]CCC[C@H]1[C@H]2CC[C@H](C2)[C@H]1C[NH3+] 5179319 169184537 /nfs/dbraw/zinc/18/45/37/169184537.db2.gz HLIUIUHXGUVOJT-ZRUFSTJUSA-N 2 0 182.311 1.346 40 0 ADABRP [NH3+]CCC[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C[NH3+] 5179318 169184817 /nfs/dbraw/zinc/18/48/17/169184817.db2.gz HLIUIUHXGUVOJT-VPOLOUISSA-N 2 0 182.311 1.346 40 0 ADABRP [NH3+]CCC[C@@H]1CCCC[NH2+]C1 4900654 169185170 /nfs/dbraw/zinc/18/51/70/169185170.db2.gz NZYBBOYJJWLRHO-VIFPVBQESA-N 2 0 156.273 1.115 40 0 in-vitro ADABRP [NH3+]CCC[C@H]1CCCC[NH2+]C1 1561634 169185266 /nfs/dbraw/zinc/18/52/66/169185266.db2.gz NZYBBOYJJWLRHO-SECBINFHSA-N 2 0 156.273 1.115 40 0 in-vitro ADABRP [NH3+]CCNc1cc[nH+]c2ccccc12 19721372 169189490 /nfs/dbraw/zinc/18/94/90/169189490.db2.gz VFWKJZJCYMNIRF-UHFFFAOYSA-N 2 0 187.246 1.605 40 0 ADABRP [NH3+]CC[C@@H](C[NH3+])c1ccccc1 21953507 169192991 /nfs/dbraw/zinc/19/29/91/169192991.db2.gz UTIPFOARTDBOLL-JTQLQIEISA-N 2 0 164.252 1.078 40 0 ADABRP [NH3+]CC[C@@H]1CCC[N@@H+]1C1CCCC1 72365930 169193324 /nfs/dbraw/zinc/19/33/24/169193324.db2.gz WRVBSSZKSCQNJJ-NSHDSACASA-N 2 0 182.311 1.742 40 0 ADABRP [NH3+]CC[C@@H]1C[C@@H]2CCCC[C@H]2[NH2+]1 242701720 169193984 /nfs/dbraw/zinc/19/39/84/169193984.db2.gz WLWLPJOWYOLDRX-IVZWLZJFSA-N 2 0 168.284 1.256 40 0 ADABRP [NH3+]CC[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 225751856 169194155 /nfs/dbraw/zinc/19/41/55/169194155.db2.gz WLWLPJOWYOLDRX-AEJSXWLSSA-N 2 0 168.284 1.256 40 0 ADABRP [NH3+]CC[C@H](C[NH3+])c1ccccc1 21953509 169194759 /nfs/dbraw/zinc/19/47/59/169194759.db2.gz UTIPFOARTDBOLL-SNVBAGLBSA-N 2 0 164.252 1.078 40 0 ADABRP [NH3+]CC[C@H]1CCC[N@@H+]1C1CCCC1 72365929 169195947 /nfs/dbraw/zinc/19/59/47/169195947.db2.gz WRVBSSZKSCQNJJ-LLVKDONJSA-N 2 0 182.311 1.742 40 0 ADABRP [NH3+]CC[C@H]1CC[N@@H+]1Cc1ccccc1 83324714 169195952 /nfs/dbraw/zinc/19/59/52/169195952.db2.gz IHISNZDNXWSSQM-LBPRGKRZSA-N 2 0 190.290 1.610 40 0 ADABRP [NH3+]C[C@@H]1C[C@H]1C[NH+]1CCCCCC1 96509335 169210803 /nfs/dbraw/zinc/21/08/03/169210803.db2.gz RMKZCWRVALZDFI-QWRGUYRKSA-N 2 0 182.311 1.457 40 0 ADABRP [NH3+]C[C@@H]1C[C@@H]1C[NH+]1CCCCCC1 96509336 169210874 /nfs/dbraw/zinc/21/08/74/169210874.db2.gz RMKZCWRVALZDFI-WDEREUQCSA-N 2 0 182.311 1.457 40 0 ADABRP [NH3+]Cc1ccc(-[n+]2ccccc2)cc1 199208058 169221883 /nfs/dbraw/zinc/22/18/83/169221883.db2.gz ZTMFIWMLLGZIMR-UHFFFAOYSA-N 2 0 185.250 1.422 40 0 in-vitro ADABRP [NH3+]Cc1ccc(C[NH+]2CCC2)cc1 40449542 169222146 /nfs/dbraw/zinc/22/21/46/169222146.db2.gz TVGAAOARGMFIKV-UHFFFAOYSA-N 2 0 176.263 1.351 40 0 ADABRP [NH3+]Cc1cccc(C2CC[NH2+]CC2)c1 75904707 169224279 /nfs/dbraw/zinc/22/42/79/169224279.db2.gz NEBWDEKBEYUNLV-UHFFFAOYSA-N 2 0 190.290 1.612 40 0 ADABRP [NH3+]Cc1cccc(C[NH+]2CCC2)c1 40449556 169224317 /nfs/dbraw/zinc/22/43/17/169224317.db2.gz DYOBBVLUVBNQJQ-UHFFFAOYSA-N 2 0 176.263 1.351 40 0 ADABRP [NH3+]Cc1ccccc1C[NH+]1CCC1 40449567 169224781 /nfs/dbraw/zinc/22/47/81/169224781.db2.gz PJOFYZLITQFMCU-UHFFFAOYSA-N 2 0 176.263 1.351 40 0 ADABRP [NH3+][C@@H]1CC(C(F)(F)F)C[C@@H]([NH3+])C1 143347545 169250741 /nfs/dbraw/zinc/25/07/41/169250741.db2.gz SBHDFRULDBKFBX-PHDIDXHHSA-N 2 0 182.189 1.003 40 0 ADABRP [NH3+][C@@H]1CCCC[C@H]1[NH2+]C1CC1 218864924 169251628 /nfs/dbraw/zinc/25/16/28/169251628.db2.gz ALEZGXCNEYJJFU-RKDXNWHRSA-N 2 0 154.257 1.008 40 0 ADABRP [NH3+][C@@H]1CCCC[C@H]1[NH+]1CCCC1 19271343 169252123 /nfs/dbraw/zinc/25/21/23/169252123.db2.gz FLEFKPPJPOWCSZ-NXEZZACHSA-N 2 0 168.284 1.352 40 0 in-vitro ADABRP [NH3+][C@@H]1CCCC[C@@H]1[NH2+]C[C@@H]1CCCO1 218851993 169252150 /nfs/dbraw/zinc/25/21/50/169252150.db2.gz XLFJDHPLXWBDFO-AXFHLTTASA-N 2 0 198.310 1.025 40 0 ADABRP [NH3+][C@@H]1CCCC[C@H]1[NH2+]C[C@H]1CCCO1 242718360 169252189 /nfs/dbraw/zinc/25/21/89/169252189.db2.gz XLFJDHPLXWBDFO-GMTAPVOTSA-N 2 0 198.310 1.025 40 0 ADABRP [NH3+][C@@H]1CCCC[C@@H]1[NH2+]C[C@H]1CCCO1 242718362 169252271 /nfs/dbraw/zinc/25/22/71/169252271.db2.gz XLFJDHPLXWBDFO-MXWKQRLJSA-N 2 0 198.310 1.025 40 0 ADABRP [NH3+][C@@H]1CCCC[C@H]1[NH2+]C[C@@H]1CCCO1 218852129 169252355 /nfs/dbraw/zinc/25/23/55/169252355.db2.gz XLFJDHPLXWBDFO-HBNTYKKESA-N 2 0 198.310 1.025 40 0 ADABRP [NH3+][C@@H]1CCCC[C@@H]1[NH2+]C1CC1 218864791 169252397 /nfs/dbraw/zinc/25/23/97/169252397.db2.gz ALEZGXCNEYJJFU-BDAKNGLRSA-N 2 0 154.257 1.008 40 0 ADABRP [NH3+][C@@H]1CCC[C@@H]1[NH2+]C1CCCC1 113804008 169252984 /nfs/dbraw/zinc/25/29/84/169252984.db2.gz KGSFVVGXMQSBJK-ZJUUUORDSA-N 2 0 168.284 1.398 40 0 ADABRP [NH3+][C@@H]1CCC[C@H]1[NH2+]C1CCCC1 113804012 169253149 /nfs/dbraw/zinc/25/31/49/169253149.db2.gz KGSFVVGXMQSBJK-NXEZZACHSA-N 2 0 168.284 1.398 40 0 ADABRP [NH3+][C@H]1CC[C@H]([NH2+]CC2CCC2)CC1 100809302 169255145 /nfs/dbraw/zinc/25/51/45/169255145.db2.gz ACWPSJYUKQVYMM-PHIMTYICSA-N 2 0 182.311 1.646 40 0 ADABRP [NH3+][C@H]1CC[C@H]([NH+]2CCCCC2)CC1 100444559 169255789 /nfs/dbraw/zinc/25/57/89/169255789.db2.gz CFRUILQUHZWJIG-PHIMTYICSA-N 2 0 182.311 1.742 40 0 ADABRP [NH3+][C@H]1CC[C@H]([NH2+]CC2CC2)CC1 100809585 169255803 /nfs/dbraw/zinc/25/58/03/169255803.db2.gz MXVXPXAVMZCYEW-AOOOYVTPSA-N 2 0 168.284 1.256 40 0 ADABRP [NH3+][C@H]1CC[C@H]([NH2+]C2CCOCC2)CC1 100809562 169255853 /nfs/dbraw/zinc/25/58/53/169255853.db2.gz QNXAATZWOYDOLU-AOOOYVTPSA-N 2 0 198.310 1.025 40 0 ADABRP [NH3+][C@H]1CC[C@H]([NH2+]C2CCCC2)CC1 100809574 169255882 /nfs/dbraw/zinc/25/58/82/169255882.db2.gz PXTZJZPAWMCUPA-JGZJWPJOSA-N 2 0 182.311 1.789 40 0 ADABRP [NH3+][C@H]1CC[C@H]([NH2+]C2CCC2)CC1 100809576 169256110 /nfs/dbraw/zinc/25/61/10/169256110.db2.gz KLPIUFXHKLJQQF-WAAGHKOSSA-N 2 0 168.284 1.398 40 0 ADABRP [NH3+][C@H]1CC(C(F)(F)F)C[C@H]([NH3+])C1 143347758 169270987 /nfs/dbraw/zinc/27/09/87/169270987.db2.gz SBHDFRULDBKFBX-WDSKDSINSA-N 2 0 182.189 1.003 40 0 ADABRP [NH3+][C@H]1CC(C(F)(F)F)C[C@@H]([NH3+])C1 143347348 169271093 /nfs/dbraw/zinc/27/10/93/169271093.db2.gz SBHDFRULDBKFBX-GOHHTPAQSA-N 2 0 182.189 1.003 40 0 ADABRP [NH3+][C@H]1CCCC[C@@H]1[NH+]1CCCC1 19271341 169271977 /nfs/dbraw/zinc/27/19/77/169271977.db2.gz FLEFKPPJPOWCSZ-UWVGGRQHSA-N 2 0 168.284 1.352 40 0 ADABRP [NH3+][C@H]1CCCC[C@H]1[NH2+]C[C@@H]1CCCO1 218852216 169272285 /nfs/dbraw/zinc/27/22/85/169272285.db2.gz XLFJDHPLXWBDFO-GARJFASQSA-N 2 0 198.310 1.025 40 0 ADABRP [NH3+][C@H]1CCCC[C@@H]([NH3+])CCCC1 100357301 169272469 /nfs/dbraw/zinc/27/24/69/169272469.db2.gz JEJBVIWULJYFTM-MGCOHNPYSA-N 2 0 170.300 1.775 40 0 ADABRP [NH3+][C@H]1CCCC[C@@H]1[NH2+]C[C@@H]1CCCO1 218852062 169272765 /nfs/dbraw/zinc/27/27/65/169272765.db2.gz XLFJDHPLXWBDFO-DCAQKATOSA-N 2 0 198.310 1.025 40 0 ADABRP [NH3+][C@H]1CCCC[C@@H]1[NH2+]C1CC1 218864862 169272856 /nfs/dbraw/zinc/27/28/56/169272856.db2.gz ALEZGXCNEYJJFU-IUCAKERBSA-N 2 0 154.257 1.008 40 0 ADABRP [NH3+][C@H]1CCCC[C@@H]([NH3+])CCCC1 245239458 169272907 /nfs/dbraw/zinc/27/29/07/169272907.db2.gz JEJBVIWULJYFTM-AOOOYVTPSA-N 2 0 170.300 1.775 40 0 ADABRP [NH3+][C@H]1CCCC[C@H]1[NH2+]C1CC1 218864989 169272956 /nfs/dbraw/zinc/27/29/56/169272956.db2.gz ALEZGXCNEYJJFU-DTWKUNHWSA-N 2 0 154.257 1.008 40 0 ADABRP [NH3+][C@H]1CCC[C@@H]1[NH2+]C1CCCC1 113804010 169273862 /nfs/dbraw/zinc/27/38/62/169273862.db2.gz KGSFVVGXMQSBJK-UWVGGRQHSA-N 2 0 168.284 1.398 40 0 ADABRP [NH3+][C@H]1CCC[C@H]1[NH2+]C1CCCC1 113804014 169273990 /nfs/dbraw/zinc/27/39/90/169273990.db2.gz KGSFVVGXMQSBJK-VHSXEESVSA-N 2 0 168.284 1.398 40 0 ADABRP [NH3+][C@H]1C[C@H](C(F)(F)F)C[C@@H]([NH3+])C1 242649329 169278280 /nfs/dbraw/zinc/27/82/80/169278280.db2.gz SBHDFRULDBKFBX-STNDOWJSSA-N 2 0 182.189 1.003 40 0 ADABRP [NH3+]C[C@H]1C[C@H]1C[NH+]1CCCCCC1 96509333 169217544 /nfs/dbraw/zinc/21/75/44/169217544.db2.gz RMKZCWRVALZDFI-MNOVXSKESA-N 2 0 182.311 1.457 40 0 ADABRP [NH3+]C[C@H]1C[C@@H]1C[NH+]1CCCCCC1 96509334 169217816 /nfs/dbraw/zinc/21/78/16/169217816.db2.gz RMKZCWRVALZDFI-GHMZBOCLSA-N 2 0 182.311 1.457 40 0 ADABRP [NH3+]C1CCCCC([NH3+])CCCC1 3847707 171010087 /nfs/dbraw/zinc/01/00/87/171010087.db2.gz JEJBVIWULJYFTM-UHFFFAOYSA-N 2 0 170.300 1.775 40 0 ADABRP CC[NH+](CC)CC1([NH3+])CCCCC1 19727530 171035069 /nfs/dbraw/zinc/03/50/69/171035069.db2.gz NELQLRMNEATEGL-UHFFFAOYSA-N 2 0 184.327 1.990 40 0 ADABRP C[NH+](C)[C@@H](CC[NH3+])c1ccc(F)cc1 19673433 171035463 /nfs/dbraw/zinc/03/54/63/171035463.db2.gz KYJGVXJLABSIRA-NSHDSACASA-N 2 0 196.269 1.777 40 0 ADABRP COc1ccccc1C[NH2+]CCC[NH3+] 34174040 171054128 /nfs/dbraw/zinc/05/41/28/171054128.db2.gz IRKRYKYYQONACD-UHFFFAOYSA-N 2 0 194.278 1.134 40 0 ADABRP C[NH+]1CCC(C[NH2+]CC2CC2)CC1 44516390 171090312 /nfs/dbraw/zinc/09/03/12/171090312.db2.gz OTJSHRRCALXGLM-UHFFFAOYSA-N 2 0 182.311 1.328 40 0 ADABRP [NH3+]CC1(C[NH+]2CCCCC2)CC1 49804927 171094905 /nfs/dbraw/zinc/09/49/05/171094905.db2.gz SRTQLSPNXFTXFO-UHFFFAOYSA-N 2 0 168.284 1.211 40 0 ADABRP C[NH+]1CCC(C[NH2+]C2CC2)CC1 53660057 171098841 /nfs/dbraw/zinc/09/88/41/171098841.db2.gz ZIZRGMHDAVGJDR-UHFFFAOYSA-N 2 0 168.284 1.080 40 0 ADABRP [NH3+]CC1(C[NH+]2CCCC2)CCC1 58082644 171100655 /nfs/dbraw/zinc/10/06/55/171100655.db2.gz CQWABHMJKSTFFW-UHFFFAOYSA-N 2 0 168.284 1.211 40 0 ADABRP [NH3+]CC1(C[NH+]2CCCCC2)CCC1 58082637 171101018 /nfs/dbraw/zinc/10/10/18/171101018.db2.gz LBQXGWOYQYJKQK-UHFFFAOYSA-N 2 0 182.311 1.601 40 0 ADABRP [NH3+]CC1CC[NH+](Cc2ccoc2)CC1 63048079 171103726 /nfs/dbraw/zinc/10/37/26/171103726.db2.gz MCCVSFZAVNRIPX-UHFFFAOYSA-N 2 0 194.278 1.450 40 0 ADABRP C1C[NH2+]CCCSCCC[NH2+]C1 68604640 171105369 /nfs/dbraw/zinc/10/53/69/171105369.db2.gz AFMNFEGNJTVCMW-UHFFFAOYSA-N 2 0 188.340 1.083 40 0 ADABRP [NH3+]C[C@H]1[C@@H]2C[N@@H+](C3CCCCC3)C[C@H]12 247656143 171158637 /nfs/dbraw/zinc/15/86/37/171158637.db2.gz PIRBPKLFGNHLNG-CNDDSTCGSA-N 2 0 194.322 1.456 40 0 ADABRP [NH3+]CC12CCC(C[NH3+])(CC1)CC2 147619045 171161308 /nfs/dbraw/zinc/16/13/08/171161308.db2.gz AGYGSZGOYGHOKG-UHFFFAOYSA-N 2 0 168.284 1.244 40 0 ADABRP CC[Si](CC)([NH+](C)C)[NH+](C)C 195754657 171170478 /nfs/dbraw/zinc/17/04/78/171170478.db2.gz TWQSOHGSGBWNBD-UHFFFAOYSA-N 2 0 174.364 1.592 40 0 ADABRP C[N@@H+]1CCCCC12CC[NH2+]CC2 82401802 171171515 /nfs/dbraw/zinc/17/15/15/171171515.db2.gz AXAGZESOMYSRME-UHFFFAOYSA-N 2 0 168.284 1.224 40 0 ADABRP C[NH+]1CCC2(CCCC[NH2+]2)CC1 82401803 171171576 /nfs/dbraw/zinc/17/15/76/171171576.db2.gz RTTVWCGHORKNIM-UHFFFAOYSA-N 2 0 168.284 1.224 40 0 ADABRP CC1(C)[C@@](C)([NH3+])CC[C@@]1(C)[NH3+] 217720393 171181591 /nfs/dbraw/zinc/18/15/91/171181591.db2.gz FWSVBSVOKMRZMK-DTORHVGOSA-N 2 0 156.273 1.241 40 0 ADABRP CC1(C)[C@@](C)([NH3+])CC[C@]1(C)[NH3+] 217720559 171181663 /nfs/dbraw/zinc/18/16/63/171181663.db2.gz FWSVBSVOKMRZMK-IUCAKERBSA-N 2 0 156.273 1.241 40 0 ADABRP [NH3+]C[C@@H]1[C@@H]2C[N@@H+](C3CCCCC3)C[C@@H]21 247656147 171187105 /nfs/dbraw/zinc/18/71/05/171187105.db2.gz PIRBPKLFGNHLNG-ZSBIGDGJSA-N 2 0 194.322 1.456 40 0 ADABRP [NH3+]C[C@@H]1[C@@H]2C[N@H+](CC3CCCC3)C[C@@H]21 247643249 171187431 /nfs/dbraw/zinc/18/74/31/171187431.db2.gz INWUZPBXFFMBAS-ZSBIGDGJSA-N 2 0 194.322 1.313 40 0 ADABRP [NH3+]C[C@H]1[C@@H]2C[N@H+](CC3CCCC3)C[C@H]12 247643247 171187557 /nfs/dbraw/zinc/18/75/57/171187557.db2.gz INWUZPBXFFMBAS-CNDDSTCGSA-N 2 0 194.322 1.313 40 0 ADABRP CN1CCC([NH2+]CC2CCC2)CC1 37180289 171216540 /nfs/dbraw/zinc/21/65/40/171216540.db2.gz HLKGTSBZYOUWTB-UHFFFAOYSA-N 2 0 182.311 1.470 40 0 ADABRP C1C[NH2+][C@H](CC[C@@H]2CCC[NH2+]2)C1 202548023 344367338 /nfs/dbraw/zinc/36/73/38/344367338.db2.gz HFFMAXVXJOUDEM-UWVGGRQHSA-N 2 0 168.284 1.271 40 0 ADABRP C1C[NH2+][C@@H](CC[C@H]2CCC[NH2+]2)C1 202548046 344367194 /nfs/dbraw/zinc/36/71/94/344367194.db2.gz HFFMAXVXJOUDEM-NXEZZACHSA-N 2 0 168.284 1.271 40 0 ADABRP C1C[NH2+][C@H](CC[C@H]2CCC[NH2+]2)C1 202548007 344367195 /nfs/dbraw/zinc/36/71/95/344367195.db2.gz HFFMAXVXJOUDEM-AOOOYVTPSA-N 2 0 168.284 1.271 40 0 ADABRP CC(C)C[NH2+][C@H]1CCCC[C@@H]1[NH3+] 207369265 344376152 /nfs/dbraw/zinc/37/61/52/344376152.db2.gz HIVCNYQTOLWECR-UWVGGRQHSA-N 2 0 170.300 1.502 40 0 ADABRP CC(C)C[NH2+][C@@H]1CCCC[C@@H]1[NH3+] 207369219 344376159 /nfs/dbraw/zinc/37/61/59/344376159.db2.gz HIVCNYQTOLWECR-VHSXEESVSA-N 2 0 170.300 1.502 40 0 ADABRP CC(C)C[NH2+][C@H]1CCCC[C@H]1[NH3+] 207369308 344376176 /nfs/dbraw/zinc/37/61/76/344376176.db2.gz HIVCNYQTOLWECR-ZJUUUORDSA-N 2 0 170.300 1.502 40 0 ADABRP CCCCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 218868913 344417211 /nfs/dbraw/zinc/41/72/11/344417211.db2.gz HZKCXLKLLHKLBB-VHSXEESVSA-N 2 0 170.300 1.646 40 0 ADABRP CCCCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 218869068 344417509 /nfs/dbraw/zinc/41/75/09/344417509.db2.gz HZKCXLKLLHKLBB-NXEZZACHSA-N 2 0 170.300 1.646 40 0 ADABRP C[N@@H+]1C[C@H](C[NH3+])[C@@H](c2cccs2)C1 225607559 344483687 /nfs/dbraw/zinc/48/36/87/344483687.db2.gz WWBQZBDZHCSVKJ-IUCAKERBSA-N 2 0 196.319 1.352 40 0 ADABRP CC[NH+](CC)[C@H]1CC[C@@H]([NH3+])CC1 238260069 344797729 /nfs/dbraw/zinc/79/77/29/344797729.db2.gz ZFWPGRUTHAZDBK-MGCOHNPYSA-N 2 0 170.300 1.598 40 0 ADABRP C[Si]1(C)CC[C@H]([NH3+])[C@@H]([NH3+])CC1 584905851 346753057 /nfs/dbraw/zinc/75/30/57/346753057.db2.gz NBOHQXGXPNXDEX-YUMQZZPRSA-N 2 0 172.348 1.143 40 0 ADABRP [NH3+]CCCCNc1cc[nH+]cc1 32501117 325598862 /nfs/dbraw/zinc/59/88/62/325598862.db2.gz HBYSWYRTKWKIHP-UHFFFAOYSA-N 2 0 165.240 1.232 40 0 ADABRP [NH3+]CCC[NH2+]Cc1cccs1 37713128 325599890 /nfs/dbraw/zinc/59/98/90/325599890.db2.gz OJGPIQQCYUHYPA-UHFFFAOYSA-N 2 0 170.281 1.187 40 0 ADABRP CCc1ccc(C[NH2+]CCC[NH3+])cc1 37713088 325600251 /nfs/dbraw/zinc/60/02/51/325600251.db2.gz TZVSZCNNBFSCKI-UHFFFAOYSA-N 2 0 192.306 1.687 40 0 ADABRP CN(C[C@@H]1CCC[NH2+]1)c1cc[nH+]cc1 107177669 325619019 /nfs/dbraw/zinc/61/90/19/325619019.db2.gz XIYDOMRFBSEYAY-JTQLQIEISA-N 2 0 191.278 1.270 40 0 ADABRP C[NH+](C)CCC[NH+]1CCCCC1 1662149 342954749 /nfs/dbraw/zinc/95/47/49/342954749.db2.gz SAPSKBNHNBDXKN-UHFFFAOYSA-N 2 0 170.300 1.424 40 0 ADABRP C[C@H]1CN1CCCCN1C[C@@H]1C 1686847 342958385 /nfs/dbraw/zinc/95/83/85/342958385.db2.gz SYYBGWWOUWTGIR-JYBOHDQNSA-N 2 0 168.284 1.175 40 0 ADABRP CCCC[C@H]([NH3+])[C@@H](C[NH3+])CCC 1696988 342959963 /nfs/dbraw/zinc/95/99/63/342959963.db2.gz FFVYQWXBWCSHEI-ZJUUUORDSA-N 2 0 172.316 1.879 40 0 ADABRP CCCC[C@@H]([NH3+])[C@H](C[NH3+])CCC 1696987 342960029 /nfs/dbraw/zinc/96/00/29/342960029.db2.gz FFVYQWXBWCSHEI-VHSXEESVSA-N 2 0 172.316 1.879 40 0 ADABRP CCCC[C@@H]([NH3+])[C@@H](C[NH3+])CCC 1696989 342960045 /nfs/dbraw/zinc/96/00/45/342960045.db2.gz FFVYQWXBWCSHEI-NXEZZACHSA-N 2 0 172.316 1.879 40 0 ADABRP CCCC[C@H]([NH3+])[C@H](C[NH3+])CCC 1696986 342960054 /nfs/dbraw/zinc/96/00/54/342960054.db2.gz FFVYQWXBWCSHEI-UWVGGRQHSA-N 2 0 172.316 1.879 40 0 ADABRP CCC[NH+](CCC)CCCC[NH3+] 4226743 342988963 /nfs/dbraw/zinc/98/89/63/342988963.db2.gz GLDVKMPSACNWFV-UHFFFAOYSA-N 2 0 172.316 1.847 40 0 ADABRP C[N@@H+]1CC[C@@H]([NH3+])[C@H]2CCCC[C@@H]21 4342938 342990964 /nfs/dbraw/zinc/99/09/64/342990964.db2.gz BLYUFWSKCMEZSN-BBBLOLIVSA-N 2 0 168.284 1.208 40 0 ADABRP C[NH+](C)C[C@H]1CC=CC[C@H]1C[NH+](C)C 4976414 342997407 /nfs/dbraw/zinc/99/74/07/342997407.db2.gz SKTKZEYAEQODSX-TXEJJXNPSA-N 2 0 196.338 1.692 40 0 ADABRP C[n+]1ccccc1-c1cccc[n+]1C 6068530 343012307 /nfs/dbraw/zinc/01/23/07/343012307.db2.gz UAUJBDPVJVQYQE-UHFFFAOYSA-N 2 0 186.258 1.003 40 0 ADABRP Cc1cc[nH+]c(NCCC[NH3+])c1 10381468 343022152 /nfs/dbraw/zinc/02/21/52/343022152.db2.gz AECVAARGMKOYMI-UHFFFAOYSA-N 2 0 165.240 1.151 40 0 ADABRP C[N@@H+]1CC[C@H]([NH3+])[C@@H]2CCCC[C@@H]21 14944580 343040246 /nfs/dbraw/zinc/04/02/46/343040246.db2.gz BLYUFWSKCMEZSN-GUBZILKMSA-N 2 0 168.284 1.208 40 0 ADABRP C[NH2+]CCC1CC[NH+](CC2CC2)CC1 15424022 343041862 /nfs/dbraw/zinc/04/18/62/343041862.db2.gz HCIQXPHQDMGPDJ-UHFFFAOYSA-N 2 0 196.338 1.718 40 0 ADABRP C[NH2+]CCC[NH2+]Cc1ccccc1C 16362699 343043689 /nfs/dbraw/zinc/04/36/89/343043689.db2.gz VXOQFMBBGGMWIE-UHFFFAOYSA-N 2 0 192.306 1.694 40 0 ADABRP C[NH2+]CCC[NH2+]Cc1sccc1C 16363164 343043797 /nfs/dbraw/zinc/04/37/97/343043797.db2.gz KZQIWMKZWSURAE-UHFFFAOYSA-N 2 0 198.335 1.756 40 0 ADABRP CCCCC[N@@H+]1CCC[NH2+]CC1 19392500 343053833 /nfs/dbraw/zinc/05/38/33/343053833.db2.gz VORLICZMSYQOIA-UHFFFAOYSA-N 2 0 170.300 1.472 40 0 ADABRP CC1CC[NH+](CCC(N)=[NH2+])CC1 19471613 343055553 /nfs/dbraw/zinc/05/55/53/343055553.db2.gz GAYVDEGXAFAGCO-UHFFFAOYSA-N 2 0 169.272 1.044 40 0 ADABRP CCC[NH+](CCC)CCC(N)=[NH2+] 19510108 343057096 /nfs/dbraw/zinc/05/70/96/343057096.db2.gz ROYZPQGJOVCTJW-UHFFFAOYSA-N 2 0 171.288 1.434 40 0 ADABRP C[C@H]1CCC[C@@H](C)[N@@H+]1CCC(N)=[NH2+] 19511910 343057149 /nfs/dbraw/zinc/05/71/49/343057149.db2.gz FUKDAHZYZHEYLM-DTORHVGOSA-N 2 0 183.299 1.575 40 0 ADABRP C[NH+](C)[C@H](CC[NH3+])c1ccc(F)cc1 19673435 343057889 /nfs/dbraw/zinc/05/78/89/343057889.db2.gz KYJGVXJLABSIRA-LLVKDONJSA-N 2 0 196.269 1.777 40 0 ADABRP C[N@H+](CCC[NH3+])CCc1ccccc1 19834700 343062073 /nfs/dbraw/zinc/06/20/73/343062073.db2.gz QKEGNHZYISEFPA-UHFFFAOYSA-N 2 0 192.306 1.510 40 0 ADABRP C[NH+](C)C[C@@H]1CCCC[C@H]1[NH3+] 20080847 343067138 /nfs/dbraw/zinc/06/71/38/343067138.db2.gz CFSDKEAIRWMYOL-DTWKUNHWSA-N 2 0 156.273 1.066 40 0 ADABRP C[NH+](C)C[C@H]1CCCC[C@H]1[NH3+] 20080850 343067163 /nfs/dbraw/zinc/06/71/63/343067163.db2.gz CFSDKEAIRWMYOL-RKDXNWHRSA-N 2 0 156.273 1.066 40 0 ADABRP C[NH+](C)C[C@@H]1CCCC[C@@H]1[NH3+] 20080841 343067238 /nfs/dbraw/zinc/06/72/38/343067238.db2.gz CFSDKEAIRWMYOL-IUCAKERBSA-N 2 0 156.273 1.066 40 0 ADABRP C[NH+](C)C[C@H]1CCCC[C@@H]1[NH3+] 20080844 343067283 /nfs/dbraw/zinc/06/72/83/343067283.db2.gz CFSDKEAIRWMYOL-BDAKNGLRSA-N 2 0 156.273 1.066 40 0 ADABRP CC1CC[NH+](CC[C@H](C)[NH3+])CC1 20429195 343073302 /nfs/dbraw/zinc/07/33/02/343073302.db2.gz KYHMRIZNMROZSI-JTQLQIEISA-N 2 0 170.300 1.456 40 0 ADABRP CC1CC[NH+](CC[C@@H](C)[NH3+])CC1 20429194 343073475 /nfs/dbraw/zinc/07/34/75/343073475.db2.gz KYHMRIZNMROZSI-SNVBAGLBSA-N 2 0 170.300 1.456 40 0 ADABRP C[C@H]([NH3+])CC[N@@H+]1CCC[C@@H](C)C1 20429201 343073513 /nfs/dbraw/zinc/07/35/13/343073513.db2.gz QGARHSIQNPMJPI-ZJUUUORDSA-N 2 0 170.300 1.456 40 0 ADABRP CCCCCC[N@@H+]1CCC[NH2+]CC1 20519686 343073902 /nfs/dbraw/zinc/07/39/02/343073902.db2.gz CLEJIWBZBJQLRW-UHFFFAOYSA-N 2 0 184.327 1.862 40 0 ADABRP C[n+]1cccc([C@H]2CCC[N@H+]2C)c1 22063424 343077925 /nfs/dbraw/zinc/07/79/25/343077925.db2.gz HIOROZIUERMMRQ-LLVKDONJSA-N 2 0 177.271 1.278 40 0 world ADABRP CC1(C)[C@H]2CC[C@]1(C)[C@H]([NH3+])[C@@H]2[NH3+] 22029304 343077562 /nfs/dbraw/zinc/07/75/62/343077562.db2.gz JDSTZCGXMYNMOI-OKJYPTKPSA-N 2 0 168.284 1.097 40 0 ADABRP CCCC[N@@H+]1CCC[C@@H]1C[NH2+]C 22073389 343078306 /nfs/dbraw/zinc/07/83/06/343078306.db2.gz UWATVEGICLAEKE-SNVBAGLBSA-N 2 0 170.300 1.470 40 0 ADABRP CCCC[N@@H+]1CCC[C@H]1C[NH2+]C 22073391 343078361 /nfs/dbraw/zinc/07/83/61/343078361.db2.gz UWATVEGICLAEKE-JTQLQIEISA-N 2 0 170.300 1.470 40 0 ADABRP CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH3+])[C@@H]2[NH3+] 22924139 343082890 /nfs/dbraw/zinc/08/28/90/343082890.db2.gz JDSTZCGXMYNMOI-ODXREFDESA-N 2 0 168.284 1.097 40 0 ADABRP CC1(C)[C@H]2CC[C@]1(C)[C@@H]([NH3+])[C@@H]2[NH3+] 22924143 343082718 /nfs/dbraw/zinc/08/27/18/343082718.db2.gz JDSTZCGXMYNMOI-PYHGXSLLSA-N 2 0 168.284 1.097 40 0 ADABRP CCc1nc(C)cn1CCC(N)=[NH2+] 26898025 343090733 /nfs/dbraw/zinc/09/07/33/343090733.db2.gz BLGONQSXYBYFNK-UHFFFAOYSA-N 2 0 180.255 1.080 40 0 ADABRP C[n+]1cccc([C@@H]2CCC[N@H+]2C)c1 31259460 343092734 /nfs/dbraw/zinc/09/27/34/343092734.db2.gz HIOROZIUERMMRQ-NSHDSACASA-N 2 0 177.271 1.278 40 0 world ADABRP CC(C)[N@@H+]1C[C@@H]2CC[C@H](C1)C2[NH3+] 32629117 343103176 /nfs/dbraw/zinc/10/31/76/343103176.db2.gz SHYSXJBPBGOXED-ULKQDVFKSA-N 2 0 168.284 1.064 40 0 ADABRP CCC[N@@H+]1C[C@@H]2CC[C@H](C1)C2[NH3+] 32629124 343103200 /nfs/dbraw/zinc/10/32/00/343103200.db2.gz GFPNXWVSBSEMOI-ULKQDVFKSA-N 2 0 168.284 1.066 40 0 ADABRP C[NH2+]Cc1ccc(C[NH2+]C)cc1 34369615 343117323 /nfs/dbraw/zinc/11/73/23/343117323.db2.gz JVGKCYRIXCBMPD-UHFFFAOYSA-N 2 0 164.252 1.125 40 0 ADABRP CCC[C@@H]([NH3+])C[N@H+](C)CCC 36873641 343151960 /nfs/dbraw/zinc/15/19/60/343151960.db2.gz WICPOHPFDNYVPG-SECBINFHSA-N 2 0 158.289 1.456 40 0 ADABRP C[N@@H+]1CC[C@H](C[NH3+])[C@H]1c1cccnc1 35308308 343131761 /nfs/dbraw/zinc/13/17/61/343131761.db2.gz IUMCSWXAFXSTAI-KOLCDFICSA-N 2 0 191.278 1.033 40 0 ADABRP C[C@H]([NH3+])CC[N@H+](C)Cc1ccccc1 35717305 343137012 /nfs/dbraw/zinc/13/70/12/343137012.db2.gz FNLTZOAXHYFOBJ-NSHDSACASA-N 2 0 192.306 1.856 40 0 ADABRP CCC[C@@H]([NH3+])C[NH+](CC)CC 36873495 343151976 /nfs/dbraw/zinc/15/19/76/343151976.db2.gz CRTUYXVAUFNNSU-SECBINFHSA-N 2 0 158.289 1.456 40 0 ADABRP CCC[C@H]([NH3+])C[N@H+](C)CCC 36873640 343152108 /nfs/dbraw/zinc/15/21/08/343152108.db2.gz WICPOHPFDNYVPG-VIFPVBQESA-N 2 0 158.289 1.456 40 0 ADABRP CCC[C@H]([NH3+])C[NH+](CC)CC 36873494 343152249 /nfs/dbraw/zinc/15/22/49/343152249.db2.gz CRTUYXVAUFNNSU-VIFPVBQESA-N 2 0 158.289 1.456 40 0 ADABRP CCCC[N@H+](C)C[C@H]([NH3+])CCC 36873536 343152286 /nfs/dbraw/zinc/15/22/86/343152286.db2.gz IVNAPMZHNNYDIN-SNVBAGLBSA-N 2 0 172.316 1.846 40 0 ADABRP CCCC[N@H+](C)C[C@@H]([NH3+])CCC 36873537 343152388 /nfs/dbraw/zinc/15/23/88/343152388.db2.gz IVNAPMZHNNYDIN-JTQLQIEISA-N 2 0 172.316 1.846 40 0 ADABRP C[C@H]1CCC[N@@H+](CC[C@@H](C)[NH3+])C1 36906937 343153650 /nfs/dbraw/zinc/15/36/50/343153650.db2.gz QGARHSIQNPMJPI-VHSXEESVSA-N 2 0 170.300 1.456 40 0 ADABRP C[N@H+](CC1CC[NH2+]CC1)C1CC1 37081296 343158336 /nfs/dbraw/zinc/15/83/36/343158336.db2.gz RVHVIGZUHSTJAD-UHFFFAOYSA-N 2 0 168.284 1.080 40 0 ADABRP C[N@H+](C[C@H]1CCC[NH2+]C1)C1CC1 37081295 343158721 /nfs/dbraw/zinc/15/87/21/343158721.db2.gz JFIPPLZTVJTGDC-VIFPVBQESA-N 2 0 168.284 1.080 40 0 ADABRP C[N@H+](C[C@@H]1CCC[NH2+]C1)C1CC1 37081294 343158843 /nfs/dbraw/zinc/15/88/43/343158843.db2.gz JFIPPLZTVJTGDC-SECBINFHSA-N 2 0 168.284 1.080 40 0 ADABRP CCC[N@H+](C)C[C@H]([NH3+])[C@@H](C)CC 37098570 343159723 /nfs/dbraw/zinc/15/97/23/343159723.db2.gz YNNRXZCAYJTLGE-UWVGGRQHSA-N 2 0 172.316 1.702 40 0 ADABRP C[NH2+]C1C[C@@H]2CCC[C@H](C1)[N@@H+]2C 38339182 343187289 /nfs/dbraw/zinc/18/72/89/343187289.db2.gz PHJLVSUDZVBSFQ-PBINXNQUSA-N 2 0 168.284 1.221 40 0 ADABRP C[NH+]1CCC(CCC[NH3+])CC1 39080904 343197093 /nfs/dbraw/zinc/19/70/93/343197093.db2.gz IEQHWSWDQPNZTK-UHFFFAOYSA-N 2 0 156.273 1.067 40 0 in-vitro ADABRP CC(C)[NH2+]CCCCCC[NH3+] 39423571 343212660 /nfs/dbraw/zinc/21/26/60/343212660.db2.gz UJSXZWCUJPVWBW-UHFFFAOYSA-N 2 0 158.289 1.504 40 0 ADABRP CC(C)[NH2+]CCC1CC[NH2+]CC1 40407514 343218028 /nfs/dbraw/zinc/21/80/28/343218028.db2.gz VTPOLZAVDIMBMR-UHFFFAOYSA-N 2 0 170.300 1.374 40 0 ADABRP CCCC[NH2+]CC[NH2+]C(C)C 39712804 343213962 /nfs/dbraw/zinc/21/39/62/343213962.db2.gz XTFDSAUWRREFRZ-UHFFFAOYSA-N 2 0 158.289 1.374 40 0 ADABRP CCCC[NH2+]CC[NH2+][C@H](C)CC 39712255 343213836 /nfs/dbraw/zinc/21/38/36/343213836.db2.gz FCFKNPHNRJWRRH-SNVBAGLBSA-N 2 0 172.316 1.764 40 0 ADABRP C[NH+](C)[C@@H]1[C@H]2CC[C@@](C)([C@@H]1[NH3+])C2(C)C 39738154 343213906 /nfs/dbraw/zinc/21/39/06/343213906.db2.gz OUZQMGJXQSDLJO-BFLSOPEQSA-N 2 0 196.338 1.700 40 0 ADABRP CC[C@H](C)[NH2+]CC[NH2+][C@H](C)CC 39712266 343213990 /nfs/dbraw/zinc/21/39/90/343213990.db2.gz MLUUZUJIIRYWBJ-AOOOYVTPSA-N 2 0 172.316 1.763 40 0 ADABRP CCCC[NH2+]CC[NH2+]C(C)(C)C 39712272 343214021 /nfs/dbraw/zinc/21/40/21/343214021.db2.gz LNBFCSMKDGGMCE-UHFFFAOYSA-N 2 0 172.316 1.764 40 0 ADABRP CCC[N@@H+]1CCC[C@@H]1C[NH2+]C 39781762 343214042 /nfs/dbraw/zinc/21/40/42/343214042.db2.gz LPBGMDRCFZCDPJ-SECBINFHSA-N 2 0 156.273 1.080 40 0 ADABRP CCC[NH2+]CC[NH2+][C@@H](C)CC 39712252 343214073 /nfs/dbraw/zinc/21/40/73/343214073.db2.gz PJMXVYCSLAWYPJ-VIFPVBQESA-N 2 0 158.289 1.374 40 0 ADABRP CCC[NH2+]CC[NH2+]C(C)(C)C 39712271 343214082 /nfs/dbraw/zinc/21/40/82/343214082.db2.gz WLPURHCGIKOTDU-UHFFFAOYSA-N 2 0 158.289 1.374 40 0 ADABRP CC[C@H](C)[NH2+]CC[NH2+]C(C)(C)C 39712279 343214113 /nfs/dbraw/zinc/21/41/13/343214113.db2.gz GBXURJHTVALXAL-VIFPVBQESA-N 2 0 172.316 1.763 40 0 ADABRP CCC[NH2+]CC[NH2+][C@H](C)CC 39712253 343214165 /nfs/dbraw/zinc/21/41/65/343214165.db2.gz PJMXVYCSLAWYPJ-SECBINFHSA-N 2 0 158.289 1.374 40 0 ADABRP C[NH+](C)Cc1cccc(OCC[NH3+])c1 41206844 343232432 /nfs/dbraw/zinc/23/24/32/343232432.db2.gz AUKYPBVDCXDXPI-UHFFFAOYSA-N 2 0 194.278 1.086 40 0 ADABRP C[NH+](C)CCC[NH2+]C1CCC1 44480134 343266730 /nfs/dbraw/zinc/26/67/30/343266730.db2.gz FSPOPIHMHJBIPN-UHFFFAOYSA-N 2 0 156.273 1.080 40 0 ADABRP C[NH+](C)CC(C)(C)C[NH2+]C1CCC1 44479932 343266842 /nfs/dbraw/zinc/26/68/42/343266842.db2.gz DFEYXXIISYEPOK-UHFFFAOYSA-N 2 0 184.327 1.716 40 0 ADABRP CC(C)[NH2+]C[C@H]1CCC[N@H+](C)C1 44534620 343266949 /nfs/dbraw/zinc/26/69/49/343266949.db2.gz USSGTTVSNUDRRN-SNVBAGLBSA-N 2 0 170.300 1.326 40 0 ADABRP CC(C)[NH2+]C[C@@H]1CCC[N@H+](C)C1 44534618 343267199 /nfs/dbraw/zinc/26/71/99/343267199.db2.gz USSGTTVSNUDRRN-JTQLQIEISA-N 2 0 170.300 1.326 40 0 ADABRP CC(C)[NH2+]CC1CC[NH+](C)CC1 44515764 343267242 /nfs/dbraw/zinc/26/72/42/343267242.db2.gz AFXGFNQWVNXOBI-UHFFFAOYSA-N 2 0 170.300 1.326 40 0 ADABRP CC(C)[NH2+]C1CCC([NH3+])CC1 51693302 343291609 /nfs/dbraw/zinc/29/16/09/343291609.db2.gz XBIIOWJDJMRYBO-UHFFFAOYSA-N 2 0 156.273 1.254 40 0 ADABRP CCC[N@H+](C)CC[C@H]1CCC[NH2+]C1 51918965 343295446 /nfs/dbraw/zinc/29/54/46/343295446.db2.gz WCWVCNMSJPAVFT-LLVKDONJSA-N 2 0 184.327 1.718 40 0 ADABRP CCC[N@H+](C)CC[C@@H]1CCC[NH2+]C1 51918963 343295555 /nfs/dbraw/zinc/29/55/55/343295555.db2.gz WCWVCNMSJPAVFT-NSHDSACASA-N 2 0 184.327 1.718 40 0 ADABRP C[N@@H+]1CCC[C@H](C[NH2+]C2CC2)C1 53656273 343314921 /nfs/dbraw/zinc/31/49/21/343314921.db2.gz VGROONCVYQCBOJ-SECBINFHSA-N 2 0 168.284 1.080 40 0 ADABRP C[NH2+]CCC[NH2+]Cc1ccc(C)cc1 57362408 343336899 /nfs/dbraw/zinc/33/68/99/343336899.db2.gz FUNQHMWJGCZSOZ-UHFFFAOYSA-N 2 0 192.306 1.694 40 0 ADABRP CC(C)[C@H]([NH3+])CC[NH+]1CCCC1 58058386 343339052 /nfs/dbraw/zinc/33/90/52/343339052.db2.gz MCDCAYYTIAHQLF-SNVBAGLBSA-N 2 0 170.300 1.456 40 0 ADABRP CC(C)[C@@H]([NH3+])CC[NH+]1CCCCC1 58058383 343339057 /nfs/dbraw/zinc/33/90/57/343339057.db2.gz JJACBNXTBZJEON-NSHDSACASA-N 2 0 184.327 1.846 40 0 ADABRP [NH3+]CCC[N@@H+]1C[C@H]2CCC[C@H](C2)C1 62709955 343377799 /nfs/dbraw/zinc/37/77/99/343377799.db2.gz CMWJPIXKGCTTFG-PHIMTYICSA-N 2 0 182.311 1.457 40 0 ADABRP CC(C)[NH2+]CC1(C)CC[NH2+]CC1 62841751 343383278 /nfs/dbraw/zinc/38/32/78/343383278.db2.gz DMKUDOGXPDHVOG-UHFFFAOYSA-N 2 0 170.300 1.374 40 0 ADABRP C[NH+](C)CCC[NH2+]CC1CCC1 72226350 343567184 /nfs/dbraw/zinc/56/71/84/343567184.db2.gz HXFXBOWWXUXHJY-UHFFFAOYSA-N 2 0 170.300 1.328 40 0 ADABRP C[NH2+]C1CCC([N@H+](C)C2CC2)CC1 79438255 343589130 /nfs/dbraw/zinc/58/91/30/343589130.db2.gz OBBYPLVJNQWUFV-UHFFFAOYSA-N 2 0 182.311 1.611 40 0 ADABRP CC(C)[NH2+]C1CCC([NH+](C)C)CC1 79437532 343589236 /nfs/dbraw/zinc/58/92/36/343589236.db2.gz HRANAUCRFPISIC-UHFFFAOYSA-N 2 0 184.327 1.857 40 0 ADABRP C[NH2+]C1CCC([N@H+](C)C(C)C)CC1 79438252 343589440 /nfs/dbraw/zinc/58/94/40/343589440.db2.gz KCWOJKXMIGGBAT-UHFFFAOYSA-N 2 0 184.327 1.857 40 0 ADABRP C[N@@H+]1C[C@@H](C[NH3+])[C@H](c2ccccc2)C1 82888908 343615036 /nfs/dbraw/zinc/61/50/36/343615036.db2.gz JPKWLNGSMLDBPW-NEPJUHHUSA-N 2 0 190.290 1.291 40 0 ADABRP C[N@@H+]1C[C@H](C[NH3+])[C@H](c2ccccc2)C1 82888907 343615058 /nfs/dbraw/zinc/61/50/58/343615058.db2.gz JPKWLNGSMLDBPW-RYUDHWBXSA-N 2 0 190.290 1.291 40 0 ADABRP C[N@H+]1C[C@@H](c2cccs2)[C@H](C[NH3+])C1 82909650 343615096 /nfs/dbraw/zinc/61/50/96/343615096.db2.gz WWBQZBDZHCSVKJ-RKDXNWHRSA-N 2 0 196.319 1.352 40 0 ADABRP C[N@@H+]1C[C@H](C[NH3+])[C@H](c2cccs2)C1 82909649 343615194 /nfs/dbraw/zinc/61/51/94/343615194.db2.gz WWBQZBDZHCSVKJ-DTWKUNHWSA-N 2 0 196.319 1.352 40 0 ADABRP C[NH+](C)CC1CCC(C[NH3+])CC1 83824609 343625015 /nfs/dbraw/zinc/62/50/15/343625015.db2.gz FPVLWAAVKMZUJN-UHFFFAOYSA-N 2 0 170.300 1.313 40 0 ADABRP CCC[N@@H+]1CCC[C@H]1C[NH2+]C 88442244 343671768 /nfs/dbraw/zinc/67/17/68/343671768.db2.gz LPBGMDRCFZCDPJ-VIFPVBQESA-N 2 0 156.273 1.080 40 0 ADABRP CCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)[C@@H]1C 95093782 343680630 /nfs/dbraw/zinc/68/06/30/343680630.db2.gz UOUKNEXDABNVPK-GARJFASQSA-N 2 0 182.311 1.326 40 0 ADABRP CCCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 95093753 343680749 /nfs/dbraw/zinc/68/07/49/343680749.db2.gz DNZSOBVFVLWGLP-PHIMTYICSA-N 2 0 182.311 1.328 40 0 ADABRP CCC[N@@H+]1C[C@@H]2C[NH2+][C@@H](C)[C@@H](C2)C1 95093771 343680861 /nfs/dbraw/zinc/68/08/61/343680861.db2.gz PPZPPIYILCDWRN-DCAQKATOSA-N 2 0 182.311 1.326 40 0 ADABRP CC(C)C[N@@H+]1C[C@@H]2C[NH2+][C@H](C)[C@@H](C2)C1 95093772 343680904 /nfs/dbraw/zinc/68/09/04/343680904.db2.gz CHDBWJFKGWEJPG-WOPDTQHZSA-N 2 0 196.338 1.572 40 0 ADABRP CC[C@@]1([NH3+])CCN(c2cc[nH+]cc2)C1 95098151 343681675 /nfs/dbraw/zinc/68/16/75/343681675.db2.gz ZLKWZKXZUYMSCV-LLVKDONJSA-N 2 0 191.278 1.399 40 0 ADABRP CC[C@]1([NH3+])CCN(c2cc[nH+]cc2)C1 95098150 343681811 /nfs/dbraw/zinc/68/18/11/343681811.db2.gz ZLKWZKXZUYMSCV-NSHDSACASA-N 2 0 191.278 1.399 40 0 ADABRP C[NH2+]CCCC[C@H]1CCC[NH2+]C1 95097656 343681843 /nfs/dbraw/zinc/68/18/43/343681843.db2.gz HCOFSPCFAYWYIT-JTQLQIEISA-N 2 0 170.300 1.376 40 0 ADABRP C[C@@]1([NH3+])CCN(c2cc[nH+]cc2)C1 95098149 343681863 /nfs/dbraw/zinc/68/18/63/343681863.db2.gz DJTHTWXRJPISIX-SNVBAGLBSA-N 2 0 177.251 1.009 40 0 ADABRP CC[C@H](C)[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 96054117 343694211 /nfs/dbraw/zinc/69/42/11/343694211.db2.gz RDFZQELNNXFWNG-LPEHRKFASA-N 2 0 168.284 1.079 40 0 ADABRP CCC(CC)C[N@@H+]1C[C@H]2CC[NH2+][C@H]2C1 96054102 343694225 /nfs/dbraw/zinc/69/42/25/343694225.db2.gz PYLNFZQXIBLRAI-NEPJUHHUSA-N 2 0 196.338 1.716 40 0 ADABRP CC1CC[NH+](C[C@H]2C[C@@H]2C[NH3+])CC1 96509378 343697251 /nfs/dbraw/zinc/69/72/51/343697251.db2.gz PBJYRCFSEMFMMY-GHMZBOCLSA-N 2 0 182.311 1.313 40 0 ADABRP CC1CC[NH+](C[C@@H]2C[C@@H]2C[NH3+])CC1 96509377 343697289 /nfs/dbraw/zinc/69/72/89/343697289.db2.gz PBJYRCFSEMFMMY-MNOVXSKESA-N 2 0 182.311 1.313 40 0 ADABRP CC1CC[NH+](C[C@H]2C[C@H]2C[NH3+])CC1 96509380 343697342 /nfs/dbraw/zinc/69/73/42/343697342.db2.gz PBJYRCFSEMFMMY-WDEREUQCSA-N 2 0 182.311 1.313 40 0 ADABRP CCC[N@H+](C)C[C@@H]([NH3+])CCSC 96523875 343698236 /nfs/dbraw/zinc/69/82/36/343698236.db2.gz GFPYHITXLJQKOG-VIFPVBQESA-N 2 0 190.356 1.409 40 0 ADABRP CCC[N@H+](C)CC[C@@H]([NH3+])C(C)C 96523821 343698493 /nfs/dbraw/zinc/69/84/93/343698493.db2.gz FUFRKGJDGPLMIZ-SNVBAGLBSA-N 2 0 172.316 1.702 40 0 ADABRP CCC[N@H+](C)CC[C@H]([NH3+])C(C)C 96523820 343698536 /nfs/dbraw/zinc/69/85/36/343698536.db2.gz FUFRKGJDGPLMIZ-JTQLQIEISA-N 2 0 172.316 1.702 40 0 ADABRP CCC[N@H+](C)C[C@H]([NH3+])CCSC 96523874 343698567 /nfs/dbraw/zinc/69/85/67/343698567.db2.gz GFPYHITXLJQKOG-SECBINFHSA-N 2 0 190.356 1.409 40 0 ADABRP C[N@@H+]1CCC[C@H]1CNC1=[NH+]CCCC1 96528496 343699472 /nfs/dbraw/zinc/69/94/72/343699472.db2.gz WOICXIMDICCWKA-JTQLQIEISA-N 2 0 195.310 1.253 40 0 ADABRP C[N@@H+]1CCC[C@@H]1CNC1=[NH+]CCCC1 96528494 343699509 /nfs/dbraw/zinc/69/95/09/343699509.db2.gz WOICXIMDICCWKA-SNVBAGLBSA-N 2 0 195.310 1.253 40 0 ADABRP Cc1cc(-n2ccnc2)cc[nH+]1 98175331 343705549 /nfs/dbraw/zinc/70/55/49/343705549.db2.gz VNPRGKLMUHQOPF-UHFFFAOYSA-N 2 0 159.192 1.576 40 0 ADABRP C[NH+](C)[C@H]1CC[C@H]([NH2+]C2CC2)CC1 100178706 343712168 /nfs/dbraw/zinc/71/21/68/343712168.db2.gz MEGNRGDMFNKSGE-PHIMTYICSA-N 2 0 182.311 1.611 40 0 ADABRP CC(C)[NH2+][C@H]1CC[C@H]([NH3+])CC1 100809597 343720604 /nfs/dbraw/zinc/72/06/04/343720604.db2.gz XBIIOWJDJMRYBO-DTORHVGOSA-N 2 0 156.273 1.254 40 0 ADABRP CC(C)[N@@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 101618541 343724553 /nfs/dbraw/zinc/72/45/53/343724553.db2.gz BRBAKJGLGJNFKR-DTWKUNHWSA-N 2 0 156.273 1.064 40 0 in-vitro ADABRP CC(C)([NH3+])CC(C)(C)C[NH3+] 113899794 343760928 /nfs/dbraw/zinc/76/09/28/343760928.db2.gz ZVIPQFBTRXYKCP-UHFFFAOYSA-N 2 0 144.262 1.099 40 0 ADABRP CC(C)(C[NH3+])CC(C)(C)CC[NH3+] 114877328 343764849 /nfs/dbraw/zinc/76/48/49/343764849.db2.gz BNMHCJLNCWTDQL-UHFFFAOYSA-N 2 0 172.316 1.736 40 0 ADABRP C[N@@H+]1C[C@@H]2C[C@H](C1)[C@H]1CCCC[NH+]1C2 137612208 343986512 /nfs/dbraw/zinc/98/65/12/343986512.db2.gz JHVZGAIDVLLSEV-QJPTWQEYSA-N 2 0 194.322 1.422 40 0 ADABRP CCCC[NH2+][C@@H]1CCCC[C@@H]1[NH3+] 142462317 344012335 /nfs/dbraw/zinc/01/23/35/344012335.db2.gz XSTNUVMDCFFDIB-VHSXEESVSA-N 2 0 170.300 1.646 40 0 ADABRP CCCC[NH2+][C@H]1CCCC[C@H]1[NH3+] 142462933 344012363 /nfs/dbraw/zinc/01/23/63/344012363.db2.gz XSTNUVMDCFFDIB-ZJUUUORDSA-N 2 0 170.300 1.646 40 0 ADABRP CCCC[NH2+][C@H]1CCCC[C@@H]1[NH3+] 142462519 344012449 /nfs/dbraw/zinc/01/24/49/344012449.db2.gz XSTNUVMDCFFDIB-UWVGGRQHSA-N 2 0 170.300 1.646 40 0 ADABRP CCCC[NH2+][C@@H]1CCCC[C@H]1[NH3+] 142462730 344012691 /nfs/dbraw/zinc/01/26/91/344012691.db2.gz XSTNUVMDCFFDIB-NXEZZACHSA-N 2 0 170.300 1.646 40 0 ADABRP C[NH2+][C@H]1CC[C@@H]([NH+](C)C)CC1 143652333 344020969 /nfs/dbraw/zinc/02/09/69/344020969.db2.gz HJANWHMCHVPVJK-KYZUINATSA-N 2 0 156.273 1.079 40 0 ADABRP CC(C)[NH2+]CCC[C@H]1CCC[N@@H+]1C 149808665 344071342 /nfs/dbraw/zinc/07/13/42/344071342.db2.gz IUOZSUZCZPPHDK-NSHDSACASA-N 2 0 184.327 1.859 40 0 ADABRP CC(C)[NH2+]CCC[C@@H]1CCC[N@@H+]1C 149808451 344071267 /nfs/dbraw/zinc/07/12/67/344071267.db2.gz IUOZSUZCZPPHDK-LLVKDONJSA-N 2 0 184.327 1.859 40 0 ADABRP CCC[NH2+][C@@H]1CCCC[C@H]1[NH3+] 166782813 344289090 /nfs/dbraw/zinc/28/90/90/344289090.db2.gz POGIGDVCSATMBA-RKDXNWHRSA-N 2 0 156.273 1.256 40 0 ADABRP CCC[NH2+][C@@H]1CCCC[C@@H]1[NH3+] 166782610 344289402 /nfs/dbraw/zinc/28/94/02/344289402.db2.gz POGIGDVCSATMBA-DTWKUNHWSA-N 2 0 156.273 1.256 40 0 ADABRP CC(C)[NH+](CCCC(N)=[NH2+])C(C)C 199561271 344361140 /nfs/dbraw/zinc/36/11/40/344361140.db2.gz DCHQYASJGPJXIH-UHFFFAOYSA-N 2 0 185.315 1.821 40 0 ADABRP C[N@@H+]1CCCC[C@@H]2[NH2+]CCC[C@@]21C 205683974 344374195 /nfs/dbraw/zinc/37/41/95/344374195.db2.gz JUEIUTJDUHHAPM-QWRGUYRKSA-N 2 0 182.311 1.613 40 0 ADABRP CCC[N@@H+]1CCC[C@H]1CCC[NH2+]C 218327595 344411358 /nfs/dbraw/zinc/41/13/58/344411358.db2.gz UQVDBTRFNSELHY-LLVKDONJSA-N 2 0 184.327 1.860 40 0 ADABRP CCC[NH2+]CCC[C@H]1CCC[N@@H+]1C 218325639 344411387 /nfs/dbraw/zinc/41/13/87/344411387.db2.gz AQQICZFODKRTKX-NSHDSACASA-N 2 0 184.327 1.860 40 0 ADABRP CCC[NH2+]CCC[C@@H]1CCC[N@@H+]1C 218325578 344411432 /nfs/dbraw/zinc/41/14/32/344411432.db2.gz AQQICZFODKRTKX-LLVKDONJSA-N 2 0 184.327 1.860 40 0 ADABRP CCC[N@@H+]1CCC[C@@H]1CCC[NH2+]C 218327518 344411502 /nfs/dbraw/zinc/41/15/02/344411502.db2.gz UQVDBTRFNSELHY-NSHDSACASA-N 2 0 184.327 1.860 40 0 ADABRP C[N@@H+]1CCC[C@@H]1CCC[NH2+]C1CC1 218325925 344411508 /nfs/dbraw/zinc/41/15/08/344411508.db2.gz BZFYGNPGGCTCMU-NSHDSACASA-N 2 0 182.311 1.613 40 0 ADABRP C[N@@H+]1CCC[C@H]1CCC[NH2+]C1CC1 218325972 344411553 /nfs/dbraw/zinc/41/15/53/344411553.db2.gz BZFYGNPGGCTCMU-LLVKDONJSA-N 2 0 182.311 1.613 40 0 ADABRP CCCCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 218868980 344417387 /nfs/dbraw/zinc/41/73/87/344417387.db2.gz HZKCXLKLLHKLBB-UWVGGRQHSA-N 2 0 170.300 1.646 40 0 ADABRP CCCCC[NH2+][C@H]1CCC[C@H]1[NH3+] 218869132 344417409 /nfs/dbraw/zinc/41/74/09/344417409.db2.gz HZKCXLKLLHKLBB-ZJUUUORDSA-N 2 0 170.300 1.646 40 0 ADABRP CCCC[NH2+][C@H]1CCC[C@H]1[NH3+] 218888048 344417903 /nfs/dbraw/zinc/41/79/03/344417903.db2.gz AFSAUAKZVHEBAK-BDAKNGLRSA-N 2 0 156.273 1.256 40 0 ADABRP CCCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 218887834 344417949 /nfs/dbraw/zinc/41/79/49/344417949.db2.gz AFSAUAKZVHEBAK-DTWKUNHWSA-N 2 0 156.273 1.256 40 0 ADABRP CCCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 218887903 344418125 /nfs/dbraw/zinc/41/81/25/344418125.db2.gz AFSAUAKZVHEBAK-IUCAKERBSA-N 2 0 156.273 1.256 40 0 ADABRP CCCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 218887981 344418132 /nfs/dbraw/zinc/41/81/32/344418132.db2.gz AFSAUAKZVHEBAK-RKDXNWHRSA-N 2 0 156.273 1.256 40 0 ADABRP C[N@@H+]1C[C@H](C[NH3+])[C@@H](c2ccccc2)C1 225607180 344483305 /nfs/dbraw/zinc/48/33/05/344483305.db2.gz JPKWLNGSMLDBPW-NWDGAFQWSA-N 2 0 190.290 1.291 40 0 ADABRP C[N@@H+]1C[C@@H](C[NH3+])[C@@H](c2cccs2)C1 225607529 344483313 /nfs/dbraw/zinc/48/33/13/344483313.db2.gz WWBQZBDZHCSVKJ-BDAKNGLRSA-N 2 0 196.319 1.352 40 0 ADABRP C[N@H+]1C[C@H](c2ccccc2)[C@H](C[NH3+])C1 225607147 344483533 /nfs/dbraw/zinc/48/35/33/344483533.db2.gz JPKWLNGSMLDBPW-VXGBXAGGSA-N 2 0 190.290 1.291 40 0 ADABRP CC1(C)[C@@H]([NH3+])CC[C@@H]1CC[NH3+] 225752681 344485664 /nfs/dbraw/zinc/48/56/64/344485664.db2.gz ZSAZGGSCWGSAFM-SFYZADRCSA-N 2 0 156.273 1.099 40 0 ADABRP CC1(C)[C@@H]([NH3+])CC[C@H]1CC[NH3+] 225752733 344485947 /nfs/dbraw/zinc/48/59/47/344485947.db2.gz ZSAZGGSCWGSAFM-YUMQZZPRSA-N 2 0 156.273 1.099 40 0 ADABRP C[C@H]1CCCN1C[C@H]1CCC[NH2+]1 227648646 344541790 /nfs/dbraw/zinc/54/17/90/344541790.db2.gz BMEIKBSYDWVNTP-VHSXEESVSA-N 2 0 168.284 1.223 40 0 ADABRP C[C@H]([C@@H]1CCC[NH2+]1)[C@H](C)[C@H]1CCC[NH2+]1 242688632 344825679 /nfs/dbraw/zinc/82/56/79/344825679.db2.gz VVOTWZRERIMSMB-FIQHERPVSA-N 2 0 196.338 1.763 40 0 ADABRP C[C@H]([C@@H]1CCC[NH2+]1)[C@H](C)[C@@H]1CCC[NH2+]1 242688629 344825690 /nfs/dbraw/zinc/82/56/90/344825690.db2.gz VVOTWZRERIMSMB-BJDJZHNGSA-N 2 0 196.338 1.763 40 0 ADABRP C[C@H]([C@@H]1CCC[NH2+]1)[C@@H](C)[C@H]1CCC[NH2+]1 242688631 344825778 /nfs/dbraw/zinc/82/57/78/344825778.db2.gz VVOTWZRERIMSMB-BKUVIOGVSA-N 2 0 196.338 1.763 40 0 ADABRP C[NH+](C)[C@H]1CC[C@H]([NH2+]C2CC2)CC1 247994411 344827046 /nfs/dbraw/zinc/82/70/46/344827046.db2.gz MEGNRGDMFNKSGE-XYPYZODXSA-N 2 0 182.311 1.611 40 0 ADABRP CC(C)[N@@H+]1CC[C@@H]([NH3+])[C@H](C)C1 247966348 344827159 /nfs/dbraw/zinc/82/71/59/344827159.db2.gz BRBAKJGLGJNFKR-RKDXNWHRSA-N 2 0 156.273 1.064 40 0 in-vitro ADABRP CC(C)C1=[NH+]CC2(CC[NH+](C)CC2)N1 252493631 344900154 /nfs/dbraw/zinc/90/01/54/344900154.db2.gz NEWSCROKVSXUMA-UHFFFAOYSA-N 2 0 195.310 1.109 40 0 ADABRP C[C@]1(C[NH3+])CC[N@@H+]2CCCC[C@H]21 254286897 344935380 /nfs/dbraw/zinc/93/53/80/344935380.db2.gz QJNRJODAVYNSLP-VHSXEESVSA-N 2 0 168.284 1.210 40 0 ADABRP CC1(C)[C@]2(C)CC[C@@]1([NH3+])C[C@H]2[NH3+] 256052350 344938718 /nfs/dbraw/zinc/93/87/18/344938718.db2.gz MYYJHLSONKGEAL-SZEHBUNVSA-N 2 0 168.284 1.241 40 0 ADABRP CC1(C)[C@]2(C)CC[C@@]1([NH3+])C[C@@H]2[NH3+] 256052349 344938752 /nfs/dbraw/zinc/93/87/52/344938752.db2.gz MYYJHLSONKGEAL-FXBDTBDDSA-N 2 0 168.284 1.241 40 0 ADABRP [NH3+]C12CC([NH+]3CCCCC3)(C1)C2 258837482 344945876 /nfs/dbraw/zinc/94/58/76/344945876.db2.gz SENPKXXJHHMQKQ-UHFFFAOYSA-N 2 0 166.268 1.106 40 0 ADABRP C[C@H]1C[C@@H]([NH3+])C2(CC[NH2+]CC2)C1 584640442 346739418 /nfs/dbraw/zinc/73/94/18/346739418.db2.gz IMMUYCWOWGGGMY-DTWKUNHWSA-N 2 0 168.284 1.113 40 0 ADABRP C[Si]1(C)CC[C@H]([NH3+])[C@H]([NH3+])CC1 584905850 346753027 /nfs/dbraw/zinc/75/30/27/346753027.db2.gz NBOHQXGXPNXDEX-OCAPTIKFSA-N 2 0 172.348 1.143 40 0 ADABRP c1cc[n+]2c(c1)-c1cccc[n+]1CCC2 1702790 351295869 /nfs/dbraw/zinc/29/58/69/351295869.db2.gz YNDLPPBMXQTSDS-UHFFFAOYSA-N 2 0 198.269 1.332 40 0 ADABRP CC(C)C[NH2+][C@H]1C[C@H](C)[N@H+](C)C[C@@H]1C 13805174 351372084 /nfs/dbraw/zinc/37/20/84/351372084.db2.gz HPZNNGZRGQPIRY-SRVKXCTJSA-N 2 0 198.354 1.961 40 0 ADABRP CC(C)C[NH2+][C@H]1C[C@@H](C)[N@H+](C)C[C@@H]1C 13805168 351372318 /nfs/dbraw/zinc/37/23/18/351372318.db2.gz HPZNNGZRGQPIRY-TUAOUCFPSA-N 2 0 198.354 1.961 40 0 ADABRP C[C@@H]1CCCC[N@@H+]1CCC(N)=[NH2+] 19507545 351390996 /nfs/dbraw/zinc/39/09/96/351390996.db2.gz BYNSIDRUIQHRPL-MRVPVSSYSA-N 2 0 169.272 1.187 40 0 ADABRP C[C@@H]1CCC[C@@H](C)[NH+]1CCC(N)=[NH2+] 19511908 351392355 /nfs/dbraw/zinc/39/23/55/351392355.db2.gz FUKDAHZYZHEYLM-RKDXNWHRSA-N 2 0 183.299 1.575 40 0 ADABRP CC(C)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 19723322 351393119 /nfs/dbraw/zinc/39/31/19/351393119.db2.gz BGCYBBJZERFQFP-PHIMTYICSA-N 2 0 182.311 1.184 40 0 ADABRP CC(C)C[NH2+]C1C[C@@H]2CC[C@H](C1)[N@@H+]2C 20523795 351406207 /nfs/dbraw/zinc/40/62/07/351406207.db2.gz FJBXZXKSSNTKLT-YOGCLGLASA-N 2 0 196.338 1.857 40 0 ADABRP C[NH+](C)CCC[C@H]1CCC[NH2+]C1 34449396 351440628 /nfs/dbraw/zinc/44/06/28/351440628.db2.gz WSZKVJNQUXYCIG-SNVBAGLBSA-N 2 0 170.300 1.328 40 0 ADABRP CCC[N@H+](C)C[C@@H]([NH3+])C(C)C 37098575 351462008 /nfs/dbraw/zinc/46/20/08/351462008.db2.gz QZGPJOYWJIJISP-SECBINFHSA-N 2 0 158.289 1.312 40 0 ADABRP CCC[N@H+](C)C[C@@H]([NH3+])CC(C)C 37098577 351462247 /nfs/dbraw/zinc/46/22/47/351462247.db2.gz POUWKSXBHHQLJP-JTQLQIEISA-N 2 0 172.316 1.702 40 0 ADABRP CCC[N@H+](C)CCCCCC[NH3+] 37098578 351462268 /nfs/dbraw/zinc/46/22/68/351462268.db2.gz WQGMQHCXWFAYDJ-UHFFFAOYSA-N 2 0 172.316 1.847 40 0 ADABRP CCC[N@H+](C)C[C@@H]([NH3+])[C@@H](C)CC 37098571 351462429 /nfs/dbraw/zinc/46/24/29/351462429.db2.gz YNNRXZCAYJTLGE-VHSXEESVSA-N 2 0 172.316 1.702 40 0 ADABRP CCC[N@H+](C)C[C@H]([NH3+])C(C)C 37098574 351462468 /nfs/dbraw/zinc/46/24/68/351462468.db2.gz QZGPJOYWJIJISP-VIFPVBQESA-N 2 0 158.289 1.312 40 0 ADABRP CCC[N@H+](C)C[C@H]([NH3+])CC(C)C 37098576 351462754 /nfs/dbraw/zinc/46/27/54/351462754.db2.gz POUWKSXBHHQLJP-SNVBAGLBSA-N 2 0 172.316 1.702 40 0 ADABRP CC(C)C[NH2+]C[C@H]1CC[N@H+](C)C1 37484649 351469715 /nfs/dbraw/zinc/46/97/15/351469715.db2.gz DHWFKEHUODTFEE-SNVBAGLBSA-N 2 0 170.300 1.184 40 0 ADABRP CC(C)C[NH2+]C[C@@H]1CC[N@H+](C)C1 37484648 351470023 /nfs/dbraw/zinc/47/00/23/351470023.db2.gz DHWFKEHUODTFEE-JTQLQIEISA-N 2 0 170.300 1.184 40 0 ADABRP Cc1ccc(C[NH2+]CCC[NH3+])s1 37713447 351472945 /nfs/dbraw/zinc/47/29/45/351472945.db2.gz PTTKZTCGGJXZRS-UHFFFAOYSA-N 2 0 184.308 1.495 40 0 ADABRP Cc1ccsc1C[NH2+]CCC[NH3+] 37713133 351473099 /nfs/dbraw/zinc/47/30/99/351473099.db2.gz FHJSKVNGWDCFEU-UHFFFAOYSA-N 2 0 184.308 1.495 40 0 ADABRP [NH3+]CCC[NH2+]Cc1ccsc1 37713135 351473183 /nfs/dbraw/zinc/47/31/83/351473183.db2.gz NVTGWHWIWNHXGQ-UHFFFAOYSA-N 2 0 170.281 1.187 40 0 ADABRP CC[C@@H](C)[NH2+]CC[NH2+][C@H](C)CC 39712268 351504619 /nfs/dbraw/zinc/50/46/19/351504619.db2.gz MLUUZUJIIRYWBJ-NXEZZACHSA-N 2 0 172.316 1.763 40 0 ADABRP CC[C@@H](C)[NH2+]CC[NH2+]C(C)(C)C 39712278 351504887 /nfs/dbraw/zinc/50/48/87/351504887.db2.gz GBXURJHTVALXAL-SECBINFHSA-N 2 0 172.316 1.763 40 0 ADABRP CC(C)[N@@H+]1CC[C@H]([NH3+])[C@@H](C)C1 49694184 351548828 /nfs/dbraw/zinc/54/88/28/351548828.db2.gz BRBAKJGLGJNFKR-IUCAKERBSA-N 2 0 156.273 1.064 40 0 in-vitro ADABRP CC(C)[N@@H+]1CC[C@H]([NH3+])[C@H](C)C1 49694183 351548657 /nfs/dbraw/zinc/54/86/57/351548657.db2.gz BRBAKJGLGJNFKR-BDAKNGLRSA-N 2 0 156.273 1.064 40 0 in-vitro ADABRP CC(C)C[NH2+][C@H]1C[C@H](C)[N@H+](C)C[C@H]1C 57653015 351579989 /nfs/dbraw/zinc/57/99/89/351579989.db2.gz HPZNNGZRGQPIRY-WOPDTQHZSA-N 2 0 198.354 1.961 40 0 ADABRP CC(C)C[NH2+][C@H]1C[C@@H](C)[N@H+](C)C[C@H]1C 57653013 351580144 /nfs/dbraw/zinc/58/01/44/351580144.db2.gz HPZNNGZRGQPIRY-UTUOFQBUSA-N 2 0 198.354 1.961 40 0 ADABRP CC[N@@H+]1CCC[C@H]1CCC[NH3+] 82596680 351640223 /nfs/dbraw/zinc/64/02/23/351640223.db2.gz YAKZSIKJYMAJPP-SECBINFHSA-N 2 0 156.273 1.210 40 0 ADABRP CC(C)C[C@H](C[NH3+])C1CC[NH2+]CC1 68590869 351595191 /nfs/dbraw/zinc/59/51/91/351595191.db2.gz YHUMDRWCNSAHAJ-LLVKDONJSA-N 2 0 184.327 1.607 40 0 ADABRP CC(C)C[C@@H](C[NH3+])C1CC[NH2+]CC1 68590868 351595634 /nfs/dbraw/zinc/59/56/34/351595634.db2.gz YHUMDRWCNSAHAJ-NSHDSACASA-N 2 0 184.327 1.607 40 0 ADABRP CC(C)[N@H+](CCC[NH3+])Cc1ccco1 71195832 351609830 /nfs/dbraw/zinc/60/98/30/351609830.db2.gz DODFASZOIOIEQX-UHFFFAOYSA-N 2 0 196.294 1.839 40 0 ADABRP CC[N@@H+]1CCC[C@@H]1CCC[NH3+] 82596677 351640053 /nfs/dbraw/zinc/64/00/53/351640053.db2.gz YAKZSIKJYMAJPP-VIFPVBQESA-N 2 0 156.273 1.210 40 0 ADABRP CCCC[N@@H+]1CCC[C@@H]1CCC[NH3+] 82596668 351640091 /nfs/dbraw/zinc/64/00/91/351640091.db2.gz STLABVYDIGEKGN-NSHDSACASA-N 2 0 184.327 1.990 40 0 ADABRP CCC[N@@H+]1CCC[C@@H]1CCC[NH3+] 82596890 351640324 /nfs/dbraw/zinc/64/03/24/351640324.db2.gz WKIGYRYLUSUQDD-JTQLQIEISA-N 2 0 170.300 1.600 40 0 ADABRP CCC[N@@H+]1CCC[C@H]1CCC[NH3+] 82596892 351640383 /nfs/dbraw/zinc/64/03/83/351640383.db2.gz WKIGYRYLUSUQDD-SNVBAGLBSA-N 2 0 170.300 1.600 40 0 ADABRP CCCC[N@@H+]1CCC[C@H]1CCC[NH3+] 82596671 351640492 /nfs/dbraw/zinc/64/04/92/351640492.db2.gz STLABVYDIGEKGN-LLVKDONJSA-N 2 0 184.327 1.990 40 0 ADABRP c1cn2ccc([C@@H]3CCC[NH2+]3)cc2n1 82879659 351642425 /nfs/dbraw/zinc/64/24/25/351642425.db2.gz CPPYQZWNHIDUNP-JTQLQIEISA-N 2 0 187.246 1.759 40 0 ADABRP c1cn2ccc([C@H]3CCC[NH2+]3)cc2n1 82879661 351642499 /nfs/dbraw/zinc/64/24/99/351642499.db2.gz CPPYQZWNHIDUNP-SNVBAGLBSA-N 2 0 187.246 1.759 40 0 ADABRP CC(C)CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88287978 351661657 /nfs/dbraw/zinc/66/16/57/351661657.db2.gz QCANECPRIIJKDN-PHIMTYICSA-N 2 0 182.311 1.184 40 0 ADABRP CC(C)C[N@@H+]1C[C@@H]2C[NH2+][C@@H](C)[C@@H](C2)C1 95093773 351669217 /nfs/dbraw/zinc/66/92/17/351669217.db2.gz CHDBWJFKGWEJPG-SRVKXCTJSA-N 2 0 196.338 1.572 40 0 ADABRP CC(C)C[N@@H+]1CCC[C@]12CC[NH2+]C2 96203039 351679154 /nfs/dbraw/zinc/67/91/54/351679154.db2.gz YZEUYZWLRMDFTD-LLVKDONJSA-N 2 0 182.311 1.470 40 0 ADABRP CC(C)C[N@@H+]1CCC[C@@]12CC[NH2+]C2 96203038 351679487 /nfs/dbraw/zinc/67/94/87/351679487.db2.gz YZEUYZWLRMDFTD-NSHDSACASA-N 2 0 182.311 1.470 40 0 ADABRP CC[C@@H](C)[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 96054116 351679768 /nfs/dbraw/zinc/67/97/68/351679768.db2.gz RDFZQELNNXFWNG-KXUCPTDWSA-N 2 0 168.284 1.079 40 0 ADABRP CC(C)C[NH2+][C@H]1CC[C@H]([NH3+])CC1 100809589 351701830 /nfs/dbraw/zinc/70/18/30/351701830.db2.gz JBRDTBZFJQRXGL-AOOOYVTPSA-N 2 0 170.300 1.502 40 0 ADABRP CC(C)([NH3+])[C@H]1CC[C@@](C)([NH3+])CC1 102320746 351706563 /nfs/dbraw/zinc/70/65/63/351706563.db2.gz KOGSPLLRMRSADR-CZMCAQCFSA-N 2 0 170.300 1.631 40 0 ADABRP CN(C[C@H]1CCC[NH2+]1)c1cc[nH+]cc1 107177671 351719219 /nfs/dbraw/zinc/71/92/19/351719219.db2.gz XIYDOMRFBSEYAY-SNVBAGLBSA-N 2 0 191.278 1.270 40 0 ADABRP [NH3+]CCC[N@@H+]1CC[C@H]2CCCC[C@@H]2C1 108264540 351719986 /nfs/dbraw/zinc/71/99/86/351719986.db2.gz VMADRRIRDVTPMA-VXGBXAGGSA-N 2 0 196.338 1.847 40 0 ADABRP C[NH2+]CCC[C@@H]1CCC[N@@H+]1C 203894786 351783762 /nfs/dbraw/zinc/78/37/62/351783762.db2.gz FOGGQBDCNSDMGW-SECBINFHSA-N 2 0 156.273 1.080 40 0 ADABRP CC1(C)[C@H](CC[NH3+])CC[C@H]1[NH3+] 225752757 351799000 /nfs/dbraw/zinc/79/90/00/351799000.db2.gz ZSAZGGSCWGSAFM-JGVFFNPUSA-N 2 0 156.273 1.099 40 0 ADABRP CC1(C)[C@H]([NH3+])CC[C@@H]1CC[NH3+] 225752713 351799044 /nfs/dbraw/zinc/79/90/44/351799044.db2.gz ZSAZGGSCWGSAFM-HTQZYQBOSA-N 2 0 156.273 1.099 40 0 ADABRP [NH3+]CCC[N@@H+]1CC[C@H]2CCCC[C@H]2C1 242688249 351828723 /nfs/dbraw/zinc/82/87/23/351828723.db2.gz VMADRRIRDVTPMA-NEPJUHHUSA-N 2 0 196.338 1.847 40 0 ADABRP [NH3+]CC1CCC2(CCC[NH2+]2)CC1 575631074 352869018 /nfs/dbraw/zinc/86/90/18/352869018.db2.gz QLNWRXDVJZBUFT-UHFFFAOYSA-N 2 0 168.284 1.258 40 0 ADABRP CC(C)C[NH2+][C@H]1CCC[C@H]1[NH3+] 218887735 371714271 /nfs/dbraw/zinc/71/42/71/371714271.db2.gz WKKOSGLNBXZCKJ-BDAKNGLRSA-N 2 0 156.273 1.112 40 0 ADABRP CC(C)C[NH2+][C@@H]1CCC[C@@H]1[NH3+] 218887501 371714300 /nfs/dbraw/zinc/71/43/00/371714300.db2.gz WKKOSGLNBXZCKJ-DTWKUNHWSA-N 2 0 156.273 1.112 40 0 ADABRP CC(C)C[NH2+][C@@H]1CCC[C@H]1[NH3+] 218887650 371714308 /nfs/dbraw/zinc/71/43/08/371714308.db2.gz WKKOSGLNBXZCKJ-RKDXNWHRSA-N 2 0 156.273 1.112 40 0 ADABRP CC(C)C[NH2+][C@H]1CCC[C@@H]1[NH3+] 218887574 371714323 /nfs/dbraw/zinc/71/43/23/371714323.db2.gz WKKOSGLNBXZCKJ-IUCAKERBSA-N 2 0 156.273 1.112 40 0 ADABRP [NH3+][C@@H]1CC[NH2+]C2(CCCCC2)C1 83119294 573412764 /nfs/dbraw/zinc/41/27/64/573412764.db2.gz PGAHRUSUFSYTHT-SECBINFHSA-N 2 0 168.284 1.400 40 0 ADABRP [NH3+][C@H]1CC[NH2+]C2(CCCCC2)C1 83119295 573412818 /nfs/dbraw/zinc/41/28/18/573412818.db2.gz PGAHRUSUFSYTHT-VIFPVBQESA-N 2 0 168.284 1.400 40 0 ADABRP CC(C)C[NH2+][C@@H]1CCCC[C@H]1[NH3+] 199816909 630837683 /nfs/dbraw/zinc/83/76/83/630837683.db2.gz HIVCNYQTOLWECR-NXEZZACHSA-N 2 0 170.300 1.502 40 0 ADABRP [NH3+]C1CC=CCC([NH3+])CC=CC1 3847701 1224161809 /nfs/dbraw/zinc/16/18/09/1224161809.db2.gz VFUUSRWQGIGDII-UHFFFAOYSA-N 2 0 166.268 1.327 40 0 ADABRP CN1C[C@H]([NH3+])[C@H](c2ccc(F)cc2)C1 216408830 538192270 /nfs/dbraw/zinc/19/22/70/538192270.db2.gz ZKJZAPALZOUPMV-QWRGUYRKSA-N 2 0 194.253 1.182 40 0 ADABRP CC1(C[NH2+]C2CC2)CC[NH2+]CC1 62841755 572518798 /nfs/dbraw/zinc/51/87/98/572518798.db2.gz HAVVLZUSASCNGT-UHFFFAOYSA-N 2 0 168.284 1.128 40 0 ADABRP C[C@H]1[NH2+]CC2(CC[NH+](C)CC2)S1 115870615 573227106 /nfs/dbraw/zinc/22/71/06/573227106.db2.gz HYSUKFMZFUXIPJ-QMMMGPOBSA-N 2 0 186.324 1.133 40 0 ADABRP C[C@H]([NH3+])CCCC[C@H](C)[NH3+] 39221854 571912514 /nfs/dbraw/zinc/91/25/14/571912514.db2.gz QJPHURHRDPERAB-YUMQZZPRSA-N 2 0 144.262 1.241 40 0 ADABRP