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](CCC)[NH2+][C@@]1(C[NH3+])CC(C)(C)OC1(C)C ZINC000229952151 816667701 /nfs/dbraw/zinc/66/77/01/816667701.db2.gz BSKPVRKHAHWENJ-IUODEOHRSA-N 2 2 252.402 2.053 50 30 CEEALP CC[C@H](C)NC(=[NH2+])NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000072280460 363125556 /nfs/dbraw/zinc/12/55/56/363125556.db2.gz LOGVCRUYQRQOJE-ZDUSSCGKSA-N 2 2 285.395 2.134 50 30 CEEALP C=C(C)C[NH+]1CCC([NH2+][C@@H](C)c2ccnc(C)n2)CC1 ZINC000170615985 344486837 /nfs/dbraw/zinc/48/68/37/344486837.db2.gz SRSCTRMKUUNPQF-ZDUSSCGKSA-N 2 2 274.412 2.476 50 30 CEEALP N#Cc1cccc(C[N@@H+]2CCCO[C@@H](C[NH+]3CCCC3)C2)c1 ZINC000216509238 370188676 /nfs/dbraw/zinc/18/86/76/370188676.db2.gz MNOOVTWLKMJGHM-SFHVURJKSA-N 2 2 299.418 2.245 50 30 CEEALP N#Cc1cccc(C[N@H+]2CCCO[C@@H](C[NH+]3CCCC3)C2)c1 ZINC000216509238 370188682 /nfs/dbraw/zinc/18/86/82/370188682.db2.gz MNOOVTWLKMJGHM-SFHVURJKSA-N 2 2 299.418 2.245 50 30 CEEALP N#Cc1csc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1 ZINC000188407809 369351679 /nfs/dbraw/zinc/35/16/79/369351679.db2.gz HZXMHPFWHJDTOG-ZDUSSCGKSA-N 2 2 272.377 2.481 50 30 CEEALP N#Cc1csc(C[N@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1 ZINC000188407809 369351685 /nfs/dbraw/zinc/35/16/85/369351685.db2.gz HZXMHPFWHJDTOG-ZDUSSCGKSA-N 2 2 272.377 2.481 50 30 CEEALP N#Cc1ccc(C[NH2+][C@H]2CC[N@@H+]3CCCC[C@@H]23)cc1 ZINC000223929394 370273172 /nfs/dbraw/zinc/27/31/72/370273172.db2.gz QPXLAGXKYWXJSM-HOTGVXAUSA-N 2 2 255.365 2.275 50 30 CEEALP N#Cc1ccc(C[NH2+][C@H]2CC[N@H+]3CCCC[C@@H]23)cc1 ZINC000223929394 370273175 /nfs/dbraw/zinc/27/31/75/370273175.db2.gz QPXLAGXKYWXJSM-HOTGVXAUSA-N 2 2 255.365 2.275 50 30 CEEALP N#Cc1cccc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1 ZINC000095964205 185044663 /nfs/dbraw/zinc/04/46/63/185044663.db2.gz PEDGPDQQZHBDDZ-INIZCTEOSA-N 2 2 266.348 2.419 50 30 CEEALP N#Cc1cccc(C[N@H+]2CCC[C@H]2Cn2cc[nH+]c2)c1 ZINC000095964205 185044664 /nfs/dbraw/zinc/04/46/64/185044664.db2.gz PEDGPDQQZHBDDZ-INIZCTEOSA-N 2 2 266.348 2.419 50 30 CEEALP CC[N@@H+]1CC[C@@H](C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000243892392 370790566 /nfs/dbraw/zinc/79/05/66/370790566.db2.gz AHQNJMNIZDZBSV-MRXNPFEDSA-N 2 2 298.434 2.022 50 30 CEEALP CC[N@H+]1CC[C@@H](C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000243892392 370790569 /nfs/dbraw/zinc/79/05/69/370790569.db2.gz AHQNJMNIZDZBSV-MRXNPFEDSA-N 2 2 298.434 2.022 50 30 CEEALP C=C(C)C[NH+]1CCC([NH2+][C@H](C)c2ccnc(C)n2)CC1 ZINC000170615984 344487030 /nfs/dbraw/zinc/48/70/30/344487030.db2.gz SRSCTRMKUUNPQF-CYBMUJFWSA-N 2 2 274.412 2.476 50 30 CEEALP CC[NH+]1CCN(C=[NH+]c2nc3c(s2)CCCC3)CC1 ZINC000012729306 361396417 /nfs/dbraw/zinc/39/64/17/361396417.db2.gz REKZQHGSLDPAMG-UHFFFAOYSA-N 2 2 278.425 2.319 50 30 CEEALP N#Cc1ccc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)o1 ZINC000097103958 364451418 /nfs/dbraw/zinc/45/14/18/364451418.db2.gz XLSPXWFZQJCPRY-GFCCVEGCSA-N 2 2 256.309 2.012 50 30 CEEALP N#Cc1ccc(C[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2)o1 ZINC000097103958 364451423 /nfs/dbraw/zinc/45/14/23/364451423.db2.gz XLSPXWFZQJCPRY-GFCCVEGCSA-N 2 2 256.309 2.012 50 30 CEEALP C=CCC[C@H](O)C[N@@H+](C)C1CCN(c2cccc[nH+]2)CC1 ZINC000096473644 364423758 /nfs/dbraw/zinc/42/37/58/364423758.db2.gz SFBVVQIGBSRGMP-INIZCTEOSA-N 2 2 289.423 2.309 50 30 CEEALP C=CCC[C@H](O)C[N@H+](C)C1CCN(c2cccc[nH+]2)CC1 ZINC000096473644 364423765 /nfs/dbraw/zinc/42/37/65/364423765.db2.gz SFBVVQIGBSRGMP-INIZCTEOSA-N 2 2 289.423 2.309 50 30 CEEALP C=CCC[C@@H](O)C[N@@H+](C)C1CCN(c2cccc[nH+]2)CC1 ZINC000096473642 364423837 /nfs/dbraw/zinc/42/38/37/364423837.db2.gz SFBVVQIGBSRGMP-MRXNPFEDSA-N 2 2 289.423 2.309 50 30 CEEALP C=CCC[C@@H](O)C[N@H+](C)C1CCN(c2cccc[nH+]2)CC1 ZINC000096473642 364423843 /nfs/dbraw/zinc/42/38/43/364423843.db2.gz SFBVVQIGBSRGMP-MRXNPFEDSA-N 2 2 289.423 2.309 50 30 CEEALP C=CCn1cc(C[N@@H+]2CCC[C@H](Cn3cc[nH+]c3)C2)c(C)n1 ZINC000055393246 394561419 /nfs/dbraw/zinc/56/14/19/394561419.db2.gz TZUHFKCSGYJTNP-INIZCTEOSA-N 2 2 299.422 2.486 50 30 CEEALP C=CCn1cc(C[N@H+]2CCC[C@H](Cn3cc[nH+]c3)C2)c(C)n1 ZINC000055393246 394561422 /nfs/dbraw/zinc/56/14/22/394561422.db2.gz TZUHFKCSGYJTNP-INIZCTEOSA-N 2 2 299.422 2.486 50 30 CEEALP N#Cc1ccc(C[NH2+][C@@H]2CC[N@@H+]3CCCC[C@@H]23)cc1 ZINC000223929353 370272921 /nfs/dbraw/zinc/27/29/21/370272921.db2.gz QPXLAGXKYWXJSM-CVEARBPZSA-N 2 2 255.365 2.275 50 30 CEEALP N#Cc1ccc(C[NH2+][C@@H]2CC[N@H+]3CCCC[C@@H]23)cc1 ZINC000223929353 370272927 /nfs/dbraw/zinc/27/29/27/370272927.db2.gz QPXLAGXKYWXJSM-CVEARBPZSA-N 2 2 255.365 2.275 50 30 CEEALP CCn1cc(C[N@@H+]2[C@@H]3CC[C@H]2C[NH+](C)CC3)cc1C#N ZINC000584904030 345004735 /nfs/dbraw/zinc/00/47/35/345004735.db2.gz CUUAHDDFVZJJIM-CABCVRRESA-N 2 2 272.396 2.048 50 30 CEEALP CCn1cc(C[N@H+]2[C@@H]3CC[C@H]2C[NH+](C)CC3)cc1C#N ZINC000584904030 345004739 /nfs/dbraw/zinc/00/47/39/345004739.db2.gz CUUAHDDFVZJJIM-CABCVRRESA-N 2 2 272.396 2.048 50 30 CEEALP CCn1cc(C[NH+]2[C@@H]3CC[C@H]2C[N@H+](C)CC3)cc1C#N ZINC000584904030 345004743 /nfs/dbraw/zinc/00/47/43/345004743.db2.gz CUUAHDDFVZJJIM-CABCVRRESA-N 2 2 272.396 2.048 50 30 CEEALP CCn1cc(C[NH+]2[C@@H]3CC[C@H]2C[N@@H+](C)CC3)cc1C#N ZINC000584904030 345004744 /nfs/dbraw/zinc/00/47/44/345004744.db2.gz CUUAHDDFVZJJIM-CABCVRRESA-N 2 2 272.396 2.048 50 30 CEEALP CCCCCCNC(=[NH2+])NCCc1[nH+]ccn1C(F)F ZINC000071847277 363116611 /nfs/dbraw/zinc/11/66/11/363116611.db2.gz IZCSZDPASILWSB-UHFFFAOYSA-N 2 2 287.358 2.305 50 30 CEEALP C=CC[NH+]1CCC([NH2+]C2Cc3ccccc3C2)CC1 ZINC000095422048 364369641 /nfs/dbraw/zinc/36/96/41/364369641.db2.gz UKAZMKHVKVUZSL-UHFFFAOYSA-N 2 2 256.393 2.394 50 30 CEEALP CO[C@H](C)C[NH2+]C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000188120067 369300031 /nfs/dbraw/zinc/30/00/31/369300031.db2.gz UYYMVINGNUSFNA-CQSZACIVSA-N 2 2 287.407 2.147 50 30 CEEALP N#Cc1ccc([C@H]([NH3+])[C@@H]([NH3+])c2ccc(C#N)cc2)cc1 ZINC000022859769 394475507 /nfs/dbraw/zinc/47/55/07/394475507.db2.gz MESREGXFTNLKRB-HOTGVXAUSA-N 2 2 262.316 2.130 50 30 CEEALP CN(C)C(=[NH2+])NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1 ZINC000170912673 367447372 /nfs/dbraw/zinc/44/73/72/367447372.db2.gz UHJYGOUEJKNJMA-CQSZACIVSA-N 2 2 294.830 2.353 50 30 CEEALP CCNC(NCc1cccc(Cn2cc[nH+]c2)c1)=[NH+]CC ZINC000195529777 370136979 /nfs/dbraw/zinc/13/69/79/370136979.db2.gz UQTCFUYGRHQMPL-UHFFFAOYSA-N 2 2 285.395 2.006 50 30 CEEALP Cc1[nH]c(C[NH+]2CCC[C@]3(CC[N@@H+](C)C3)C2)cc1C#N ZINC000584884851 367176015 /nfs/dbraw/zinc/17/60/15/367176015.db2.gz FNYSSPRGOCLMJH-MRXNPFEDSA-N 2 2 272.396 2.113 50 30 CEEALP Cc1[nH]c(C[NH+]2CCC[C@]3(CC[N@H+](C)C3)C2)cc1C#N ZINC000584884851 367176020 /nfs/dbraw/zinc/17/60/20/367176020.db2.gz FNYSSPRGOCLMJH-MRXNPFEDSA-N 2 2 272.396 2.113 50 30 CEEALP Cc1[nH]c(C[N@H+]2CCC[C@]3(CC[NH+](C)C3)C2)cc1C#N ZINC000584884851 367176026 /nfs/dbraw/zinc/17/60/26/367176026.db2.gz FNYSSPRGOCLMJH-MRXNPFEDSA-N 2 2 272.396 2.113 50 30 CEEALP Cc1[nH]c(C[N@@H+]2CCC[C@]3(CC[NH+](C)C3)C2)cc1C#N ZINC000584884851 367176031 /nfs/dbraw/zinc/17/60/31/367176031.db2.gz FNYSSPRGOCLMJH-MRXNPFEDSA-N 2 2 272.396 2.113 50 30 CEEALP C[C@@H](CC[N@H+](C)Cc1cc(C#N)ccn1)[NH+]1CCCC1 ZINC000299786637 379140837 /nfs/dbraw/zinc/14/08/37/379140837.db2.gz XIEKBQOHCNOCGG-AWEZNQCLSA-N 2 2 272.396 2.259 50 30 CEEALP C[C@@H](CC[N@@H+](C)Cc1cc(C#N)ccn1)[NH+]1CCCC1 ZINC000299786637 379140851 /nfs/dbraw/zinc/14/08/51/379140851.db2.gz XIEKBQOHCNOCGG-AWEZNQCLSA-N 2 2 272.396 2.259 50 30 CEEALP C=CCn1cc(C[N@@H+]2CCC[C@@H](Cn3cc[nH+]c3)C2)c(C)n1 ZINC000055393247 394561714 /nfs/dbraw/zinc/56/17/14/394561714.db2.gz TZUHFKCSGYJTNP-MRXNPFEDSA-N 2 2 299.422 2.486 50 30 CEEALP C=CCn1cc(C[N@H+]2CCC[C@@H](Cn3cc[nH+]c3)C2)c(C)n1 ZINC000055393247 394561717 /nfs/dbraw/zinc/56/17/17/394561717.db2.gz TZUHFKCSGYJTNP-MRXNPFEDSA-N 2 2 299.422 2.486 50 30 CEEALP C[NH+](C)[C@H](CNC(=[NH2+])NCc1ccco1)c1cccs1 ZINC000058171423 362611253 /nfs/dbraw/zinc/61/12/53/362611253.db2.gz BQDNTTXKSIBORS-GFCCVEGCSA-N 2 2 292.408 2.048 50 30 CEEALP N#CCC[C@H](C#N)C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000225344954 370290559 /nfs/dbraw/zinc/29/05/59/370290559.db2.gz XFMQJDCYUAJOEH-HUUCEWRRSA-N 2 2 283.379 2.259 50 30 CEEALP N#CCC[C@H](C#N)C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000225344954 370290564 /nfs/dbraw/zinc/29/05/64/370290564.db2.gz XFMQJDCYUAJOEH-HUUCEWRRSA-N 2 2 283.379 2.259 50 30 CEEALP N#Cc1ccc(C[NH2+][C@H]2CC[N@@H+]3CCCC[C@H]23)cc1 ZINC000036996595 361879553 /nfs/dbraw/zinc/87/95/53/361879553.db2.gz QPXLAGXKYWXJSM-JKSUJKDBSA-N 2 2 255.365 2.275 50 30 CEEALP N#Cc1ccc(C[NH2+][C@H]2CC[N@H+]3CCCC[C@H]23)cc1 ZINC000036996595 361879559 /nfs/dbraw/zinc/87/95/59/361879559.db2.gz QPXLAGXKYWXJSM-JKSUJKDBSA-N 2 2 255.365 2.275 50 30 CEEALP CN(C)C(=[NH2+])NC[C@@H](c1cccc(Cl)c1)[NH+]1CCCC1 ZINC000170912671 367447294 /nfs/dbraw/zinc/44/72/94/367447294.db2.gz UHJYGOUEJKNJMA-AWEZNQCLSA-N 2 2 294.830 2.353 50 30 CEEALP N#Cc1cccc(C[N@@H+]2CCCO[C@H](C[NH+]3CCCC3)C2)c1 ZINC000216509182 370189254 /nfs/dbraw/zinc/18/92/54/370189254.db2.gz MNOOVTWLKMJGHM-GOSISDBHSA-N 2 2 299.418 2.245 50 30 CEEALP N#Cc1cccc(C[N@H+]2CCCO[C@H](C[NH+]3CCCC3)C2)c1 ZINC000216509182 370189257 /nfs/dbraw/zinc/18/92/57/370189257.db2.gz MNOOVTWLKMJGHM-GOSISDBHSA-N 2 2 299.418 2.245 50 30 CEEALP C=CC[N@@H+]1CCC[C@H]1c1nc(CC2CC[NH+](C)CC2)no1 ZINC000067880569 394581616 /nfs/dbraw/zinc/58/16/16/394581616.db2.gz SQHLINQETJRENT-AWEZNQCLSA-N 2 2 290.411 2.277 50 30 CEEALP Cc1[nH+]ccn1CC[N@@H+](C)Cc1ccccc1C#N ZINC000216094869 538788973 /nfs/dbraw/zinc/78/89/73/538788973.db2.gz MMRMJANJGPCTND-UHFFFAOYSA-N 2 2 254.337 2.195 50 30 CEEALP Cc1[nH+]ccn1CC[N@H+](C)Cc1ccccc1C#N ZINC000216094869 538788980 /nfs/dbraw/zinc/78/89/80/538788980.db2.gz MMRMJANJGPCTND-UHFFFAOYSA-N 2 2 254.337 2.195 50 30 CEEALP C=CC[NH+]1CCC([NH2+][C@H]2C[C@@H](OCC)C2(C)C)CC1 ZINC000095987887 185057159 /nfs/dbraw/zinc/05/71/59/185057159.db2.gz FMDJZRGKMDSRMV-LSDHHAIUSA-N 2 2 266.429 2.430 50 30 CEEALP [NH2+]=C(NCCCc1[nH]c2ccccc2[nH+]1)NCc1ccco1 ZINC000072280371 363124918 /nfs/dbraw/zinc/12/49/18/363124918.db2.gz QIRIWKPRRNISGL-UHFFFAOYSA-N 2 2 297.362 2.193 50 30 CEEALP Cc1c(C[NH+]2CCC(Cn3cc[nH+]c3)CC2)cc(C#N)n1C ZINC000670461406 540421438 /nfs/dbraw/zinc/42/14/38/540421438.db2.gz XZIIYQCBVHNNHS-UHFFFAOYSA-N 2 2 297.406 2.314 50 30 CEEALP C=C(Cl)C[NH+]1CCN(C2CC[NH+](CCC)CC2)CC1 ZINC000071902327 363117996 /nfs/dbraw/zinc/11/79/96/363117996.db2.gz WKPBGLJQWBBNEK-UHFFFAOYSA-N 2 2 285.863 2.231 50 30 CEEALP C[C@H](CC[N@H+](C)Cc1cc(C#N)ccn1)[NH+]1CCCC1 ZINC000299786638 379139900 /nfs/dbraw/zinc/13/99/00/379139900.db2.gz XIEKBQOHCNOCGG-CQSZACIVSA-N 2 2 272.396 2.259 50 30 CEEALP C[C@H](CC[N@@H+](C)Cc1cc(C#N)ccn1)[NH+]1CCCC1 ZINC000299786638 379139904 /nfs/dbraw/zinc/13/99/04/379139904.db2.gz XIEKBQOHCNOCGG-CQSZACIVSA-N 2 2 272.396 2.259 50 30 CEEALP CCNC(NCc1cccc(-c2[nH+]ccn2C)c1)=[NH+]CC ZINC000195548757 344521452 /nfs/dbraw/zinc/52/14/52/344521452.db2.gz HMWNFLWBIAWCCG-UHFFFAOYSA-N 2 2 285.395 2.162 50 30 CEEALP [NH2+]=C1NC(Nc2ccc(Cl)cc2)=[NH+]C2(CCCC2)N1 ZINC000000203783 361145033 /nfs/dbraw/zinc/14/50/33/361145033.db2.gz RAUIGODLXVLRHL-UHFFFAOYSA-N 2 2 277.759 2.105 50 30 CEEALP C#CC[N@H+](C)CCC[NH2+]Cc1c(C)nc2sc(C)cn21 ZINC000381424661 375175074 /nfs/dbraw/zinc/17/50/74/375175074.db2.gz STOWUWYEHQHXRW-UHFFFAOYSA-N 2 2 290.436 2.057 50 30 CEEALP C#CC[N@@H+](C)CCC[NH2+]Cc1c(C)nc2sc(C)cn21 ZINC000381424661 375175081 /nfs/dbraw/zinc/17/50/81/375175081.db2.gz STOWUWYEHQHXRW-UHFFFAOYSA-N 2 2 290.436 2.057 50 30 CEEALP CC[N@@H+]1CC[C@H](C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000243892391 131083498 /nfs/dbraw/zinc/08/34/98/131083498.db2.gz AHQNJMNIZDZBSV-INIZCTEOSA-N 2 2 298.434 2.022 50 30 CEEALP CC[N@H+]1CC[C@H](C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000243892391 131083500 /nfs/dbraw/zinc/08/35/00/131083500.db2.gz AHQNJMNIZDZBSV-INIZCTEOSA-N 2 2 298.434 2.022 50 30 CEEALP CC[N@H+](C)[C@@H]1CCN(c2cc(C)[nH+]c(C)c2C#N)C1 ZINC000170088739 414834598 /nfs/dbraw/zinc/83/45/98/414834598.db2.gz JSHWEOKHNSEDKZ-CYBMUJFWSA-N 2 2 258.369 2.101 50 30 CEEALP CC[N@@H+](C)[C@@H]1CCN(c2cc(C)[nH+]c(C)c2C#N)C1 ZINC000170088739 414834602 /nfs/dbraw/zinc/83/46/02/414834602.db2.gz JSHWEOKHNSEDKZ-CYBMUJFWSA-N 2 2 258.369 2.101 50 30 CEEALP C#CC[N@@H+](CC)CC1CCN(c2cccc[nH+]2)CC1 ZINC000096441737 364423175 /nfs/dbraw/zinc/42/31/75/364423175.db2.gz DFHMHPYLTXTTQM-UHFFFAOYSA-N 2 2 257.381 2.253 50 30 CEEALP C#CC[N@H+](CC)CC1CCN(c2cccc[nH+]2)CC1 ZINC000096441737 364423182 /nfs/dbraw/zinc/42/31/82/364423182.db2.gz DFHMHPYLTXTTQM-UHFFFAOYSA-N 2 2 257.381 2.253 50 30 CEEALP Cc1[nH]c(C[N@@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)cc1C#N ZINC000670447676 540413957 /nfs/dbraw/zinc/41/39/57/540413957.db2.gz JLXLUHHPWILMHC-LBPRGKRZSA-N 2 2 269.352 2.298 50 30 CEEALP Cc1[nH]c(C[N@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)cc1C#N ZINC000670447676 540413960 /nfs/dbraw/zinc/41/39/60/540413960.db2.gz JLXLUHHPWILMHC-LBPRGKRZSA-N 2 2 269.352 2.298 50 30 CEEALP N#Cc1ccc(C[NH2+][C@@H]2CC[N@@H+]3CCCC[C@H]23)cc1 ZINC000036996594 361880558 /nfs/dbraw/zinc/88/05/58/361880558.db2.gz QPXLAGXKYWXJSM-HZPDHXFCSA-N 2 2 255.365 2.275 50 30 CEEALP N#Cc1ccc(C[NH2+][C@@H]2CC[N@H+]3CCCC[C@H]23)cc1 ZINC000036996594 361880560 /nfs/dbraw/zinc/88/05/60/361880560.db2.gz QPXLAGXKYWXJSM-HZPDHXFCSA-N 2 2 255.365 2.275 50 30 CEEALP C=CCn1cc(C[NH2+]CC2(Cn3cc[nH+]c3)CC2)c(C)n1 ZINC000055271426 394561402 /nfs/dbraw/zinc/56/14/02/394561402.db2.gz XAKJBVPZNAUWQL-UHFFFAOYSA-N 2 2 285.395 2.144 50 30 CEEALP CNC(=[NH2+])NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1 ZINC000058184951 362610988 /nfs/dbraw/zinc/61/09/88/362610988.db2.gz UUMNGRIHEQRTJD-CYBMUJFWSA-N 2 2 280.803 2.011 50 30 CEEALP C[N@@H+]1C[C@]2(C)C[NH+](Cc3ccc(C#N)cc3)C[C@]2(C)C1 ZINC000585133389 813698241 /nfs/dbraw/zinc/69/82/41/813698241.db2.gz GWJCTJRMRRDLQF-CALCHBBNSA-N 2 2 269.392 2.332 50 30 CEEALP C[N@H+]1C[C@]2(C)C[NH+](Cc3ccc(C#N)cc3)C[C@]2(C)C1 ZINC000585133389 813698247 /nfs/dbraw/zinc/69/82/47/813698247.db2.gz GWJCTJRMRRDLQF-CALCHBBNSA-N 2 2 269.392 2.332 50 30 CEEALP C[NH+]1C[C@]2(C)C[N@H+](Cc3ccc(C#N)cc3)C[C@]2(C)C1 ZINC000585133389 813698254 /nfs/dbraw/zinc/69/82/54/813698254.db2.gz GWJCTJRMRRDLQF-CALCHBBNSA-N 2 2 269.392 2.332 50 30 CEEALP C[NH+]1C[C@]2(C)C[N@@H+](Cc3ccc(C#N)cc3)C[C@]2(C)C1 ZINC000585133389 813698257 /nfs/dbraw/zinc/69/82/57/813698257.db2.gz GWJCTJRMRRDLQF-CALCHBBNSA-N 2 2 269.392 2.332 50 30 CEEALP CCC#CC[N@@H+]1CCC[C@H](c2[nH+]ccn2CCOC)C1 ZINC000091289268 180122065 /nfs/dbraw/zinc/12/20/65/180122065.db2.gz BSKWVPPIKAFNKW-HNNXBMFYSA-N 2 2 275.396 2.122 50 30 CEEALP CCC#CC[N@H+]1CCC[C@H](c2[nH+]ccn2CCOC)C1 ZINC000091289268 180122068 /nfs/dbraw/zinc/12/20/68/180122068.db2.gz BSKWVPPIKAFNKW-HNNXBMFYSA-N 2 2 275.396 2.122 50 30 CEEALP Cc1ccc(NC2=[NH+][C@H](c3ccccc3)NC(=[NH2+])N2)cc1 ZINC000005394352 170094203 /nfs/dbraw/zinc/09/42/03/170094203.db2.gz KKTDGOYXSGGDOK-CQSZACIVSA-N 2 2 279.347 2.398 50 30 CEEALP C=CC[NH+]1CCN(C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000063845526 362776625 /nfs/dbraw/zinc/77/66/25/362776625.db2.gz HSLHEHXODCUXRG-DLBZAZTESA-N 2 2 277.456 2.055 50 30 CEEALP C=CC[NH+]1CCN(C[C@@H]2CCC[N@H+]3CCCC[C@H]23)CC1 ZINC000063845526 362776634 /nfs/dbraw/zinc/77/66/34/362776634.db2.gz HSLHEHXODCUXRG-DLBZAZTESA-N 2 2 277.456 2.055 50 30 CEEALP C=CCN1CC[NH+](C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000063845526 362776640 /nfs/dbraw/zinc/77/66/40/362776640.db2.gz HSLHEHXODCUXRG-DLBZAZTESA-N 2 2 277.456 2.055 50 30 CEEALP C=CCN1CC[NH+](C[C@@H]2CCC[N@H+]3CCCC[C@H]23)CC1 ZINC000063845526 362776645 /nfs/dbraw/zinc/77/66/45/362776645.db2.gz HSLHEHXODCUXRG-DLBZAZTESA-N 2 2 277.456 2.055 50 30 CEEALP CO[C@@H](C)C[NH2+]C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000188120041 369300249 /nfs/dbraw/zinc/30/02/49/369300249.db2.gz UYYMVINGNUSFNA-AWEZNQCLSA-N 2 2 287.407 2.147 50 30 CEEALP Cc1cc(N2CC[NH+](CCCC#N)CC2)nc(C(C)C)[nH+]1 ZINC000052685384 525081054 /nfs/dbraw/zinc/08/10/54/525081054.db2.gz HYOCLBQITPWZJE-UHFFFAOYSA-N 2 2 287.411 2.334 50 30 CEEALP C[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000299757343 570387968 /nfs/dbraw/zinc/38/79/68/570387968.db2.gz MEFIQJDBQJWDTE-QGZVFWFLSA-N 2 2 298.434 2.022 50 30 CEEALP C[N@H+]1CCC[C@@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000299757343 570387971 /nfs/dbraw/zinc/38/79/71/570387971.db2.gz MEFIQJDBQJWDTE-QGZVFWFLSA-N 2 2 298.434 2.022 50 30 CEEALP C[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000299802225 379144410 /nfs/dbraw/zinc/14/44/10/379144410.db2.gz ZGASMPQDWUYPHX-MRXNPFEDSA-N 2 2 298.434 2.022 50 30 CEEALP C[N@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000299802225 379144422 /nfs/dbraw/zinc/14/44/22/379144422.db2.gz ZGASMPQDWUYPHX-MRXNPFEDSA-N 2 2 298.434 2.022 50 30 CEEALP CNC(=[NH2+])NC[C@@H](c1cccc(Cl)c1)[NH+]1CCCC1 ZINC000058184949 362610761 /nfs/dbraw/zinc/61/07/61/362610761.db2.gz UUMNGRIHEQRTJD-ZDUSSCGKSA-N 2 2 280.803 2.011 50 30 CEEALP CCCCNC(=[NH2+])NC[C@H](c1ccc(OC)cc1)[NH+](C)C ZINC000069808939 363003291 /nfs/dbraw/zinc/00/32/91/363003291.db2.gz NJMXEYFODWUGRY-OAHLLOKOSA-N 2 2 292.427 2.002 50 30 CEEALP N#Cc1ccc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)o1 ZINC000097103959 364450618 /nfs/dbraw/zinc/45/06/18/364450618.db2.gz XLSPXWFZQJCPRY-LBPRGKRZSA-N 2 2 256.309 2.012 50 30 CEEALP N#Cc1ccc(C[N@H+]2CCC[C@H]2Cn2cc[nH+]c2)o1 ZINC000097103959 364450623 /nfs/dbraw/zinc/45/06/23/364450623.db2.gz XLSPXWFZQJCPRY-LBPRGKRZSA-N 2 2 256.309 2.012 50 30 CEEALP CC#CC[C@H](CO)[NH2+]Cc1c[nH+]c(C)n1-c1ccccc1 ZINC000585116884 367179086 /nfs/dbraw/zinc/17/90/86/367179086.db2.gz LKCYTLBNZCGYCC-OAHLLOKOSA-N 2 2 283.375 2.045 50 30 CEEALP NC(=[NH2+])SC[C@@H]1C[NH+]=C(Nc2ccccc2)S1 ZINC000004003508 361295663 /nfs/dbraw/zinc/29/56/63/361295663.db2.gz IJFRNBZJXPAEHS-VIFPVBQESA-N 2 2 266.395 2.006 50 30 CEEALP C[C@H](c1ccc(C#N)cc1)[NH+]1CCN(c2[nH]cc[nH+]2)CC1 ZINC000225671130 370311301 /nfs/dbraw/zinc/31/13/01/370311301.db2.gz UNKVLGWDCXLAHC-CYBMUJFWSA-N 2 2 281.363 2.165 50 30 CEEALP N#Cc1ccc([C@@H]([NH3+])[C@H]([NH3+])c2ccc(C#N)cc2)cc1 ZINC000022873153 394475038 /nfs/dbraw/zinc/47/50/38/394475038.db2.gz MESREGXFTNLKRB-HZPDHXFCSA-N 2 2 262.316 2.130 50 30 CEEALP C[NH+]1C[C@]2(C)C[NH+](Cc3ccc(C#N)cc3)C[C@@]2(C)C1 ZINC000585133390 813698048 /nfs/dbraw/zinc/69/80/48/813698048.db2.gz GWJCTJRMRRDLQF-IAGOWNOFSA-N 2 2 269.392 2.332 50 30 CEEALP C=CCOc1ccc(C[NH2+]CCC[NH+]2CCOCC2)cc1 ZINC000020001074 361572904 /nfs/dbraw/zinc/57/29/04/361572904.db2.gz AHRMJGLMLFADGO-UHFFFAOYSA-N 2 2 290.407 2.063 50 30 CEEALP CC[NH+]1CCC([N@H+](C)Cc2cc(C#N)ccc2OC)CC1 ZINC000095430273 364374430 /nfs/dbraw/zinc/37/44/30/364374430.db2.gz FMPVGNAHMYQMBV-UHFFFAOYSA-N 2 2 287.407 2.483 50 30 CEEALP CC[NH+]1CCC([N@@H+](C)Cc2cc(C#N)ccc2OC)CC1 ZINC000095430273 364374435 /nfs/dbraw/zinc/37/44/35/364374435.db2.gz FMPVGNAHMYQMBV-UHFFFAOYSA-N 2 2 287.407 2.483 50 30 CEEALP Cc1ccc(NC2=[NH+][C@@H](c3ccccc3)NC(=[NH2+])N2)cc1 ZINC000005394351 525970131 /nfs/dbraw/zinc/97/01/31/525970131.db2.gz KKTDGOYXSGGDOK-AWEZNQCLSA-N 2 2 279.347 2.398 50 30 CEEALP C[NH+]1C[C@@]2(C)C[NH+](Cc3ccc(C#N)cc3)C[C@]2(C)C1 ZINC000585133391 813698516 /nfs/dbraw/zinc/69/85/16/813698516.db2.gz GWJCTJRMRRDLQF-IRXDYDNUSA-N 2 2 269.392 2.332 50 30 CEEALP C#C[C@@H](CCC)[NH2+][C@]1(C[NH3+])CC(C)(C)OC1(C)C ZINC000229952155 816667708 /nfs/dbraw/zinc/66/77/08/816667708.db2.gz BSKPVRKHAHWENJ-WFASDCNBSA-N 2 2 252.402 2.053 50 30 CEEALP C=CC[NH+]1CCC([NH2+][C@@H]2C[C@H](OCC)C2(C)C)CC1 ZINC000095987890 185057039 /nfs/dbraw/zinc/05/70/39/185057039.db2.gz FMDJZRGKMDSRMV-CABCVRRESA-N 2 2 266.429 2.430 50 30 CEEALP CC[NH+]=C(NCc1cn2c([nH+]1)CCCC2)N[C@H](C)CC ZINC000069617298 362985606 /nfs/dbraw/zinc/98/56/06/362985606.db2.gz HMIWCHMSSZZWHQ-GFCCVEGCSA-N 2 2 277.416 2.073 50 30 CEEALP Cc1[nH]c(C[N@@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)cc1C#N ZINC000670447675 540413653 /nfs/dbraw/zinc/41/36/53/540413653.db2.gz JLXLUHHPWILMHC-GFCCVEGCSA-N 2 2 269.352 2.298 50 30 CEEALP Cc1[nH]c(C[N@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)cc1C#N ZINC000670447675 540413657 /nfs/dbraw/zinc/41/36/57/540413657.db2.gz JLXLUHHPWILMHC-GFCCVEGCSA-N 2 2 269.352 2.298 50 30 CEEALP Cc1[nH]c(C[NH+]2CCC[C@@]3(CC[N@@H+](C)C3)C2)cc1C#N ZINC000584884850 367176218 /nfs/dbraw/zinc/17/62/18/367176218.db2.gz FNYSSPRGOCLMJH-INIZCTEOSA-N 2 2 272.396 2.113 50 30 CEEALP Cc1[nH]c(C[NH+]2CCC[C@@]3(CC[N@H+](C)C3)C2)cc1C#N ZINC000584884850 367176227 /nfs/dbraw/zinc/17/62/27/367176227.db2.gz FNYSSPRGOCLMJH-INIZCTEOSA-N 2 2 272.396 2.113 50 30 CEEALP Cc1[nH]c(C[N@H+]2CCC[C@@]3(CC[NH+](C)C3)C2)cc1C#N ZINC000584884850 367176234 /nfs/dbraw/zinc/17/62/34/367176234.db2.gz FNYSSPRGOCLMJH-INIZCTEOSA-N 2 2 272.396 2.113 50 30 CEEALP Cc1[nH]c(C[N@@H+]2CCC[C@@]3(CC[NH+](C)C3)C2)cc1C#N ZINC000584884850 367176241 /nfs/dbraw/zinc/17/62/41/367176241.db2.gz FNYSSPRGOCLMJH-INIZCTEOSA-N 2 2 272.396 2.113 50 30 CEEALP COc1ccc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)cc1C#N ZINC000195573497 370143897 /nfs/dbraw/zinc/14/38/97/370143897.db2.gz DVDGUGOBJSZXPG-INIZCTEOSA-N 2 2 296.374 2.428 50 30 CEEALP COc1ccc(C[N@H+]2CCC[C@H]2Cn2cc[nH+]c2)cc1C#N ZINC000195573497 370143898 /nfs/dbraw/zinc/14/38/98/370143898.db2.gz DVDGUGOBJSZXPG-INIZCTEOSA-N 2 2 296.374 2.428 50 30 CEEALP CC[NH+]=C(NCCCn1cc[nH+]c1)NC1CCCCC1 ZINC000078751860 802315422 /nfs/dbraw/zinc/31/54/22/802315422.db2.gz DPIYPYZGESPHRU-UHFFFAOYSA-N 2 2 277.416 2.161 50 30 CEEALP Cc1cn2c([nH+]1)[C@@H](C[NH2+]Cc1cc(C#N)n(C)c1C)CCC2 ZINC000095402064 344236836 /nfs/dbraw/zinc/23/68/36/344236836.db2.gz YBUUTIPZNDARKJ-CQSZACIVSA-N 2 2 297.406 2.377 50 30 CEEALP C[N@@H+]1CCC[C@@H]1CC[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000161527991 367093635 /nfs/dbraw/zinc/09/36/35/367093635.db2.gz UQYDKSUYSYKACE-QGZVFWFLSA-N 2 2 298.434 2.165 50 30 CEEALP C[N@H+]1CCC[C@@H]1CC[NH+]1CCN(c2ccccc2C#N)CC1 ZINC000161527991 367093638 /nfs/dbraw/zinc/09/36/38/367093638.db2.gz UQYDKSUYSYKACE-QGZVFWFLSA-N 2 2 298.434 2.165 50 30 CEEALP CC(=[NH+]NC(N)=[NH2+])c1ccc(N2CCCCCC2)cc1 ZINC000606375826 347467714 /nfs/dbraw/zinc/46/77/14/347467714.db2.gz BZGNBKYLZZUIRY-UHFFFAOYSA-N 2 2 273.384 2.274 50 30 CEEALP CC[C@@H](C)NC(=[NH2+])NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000072280459 363125271 /nfs/dbraw/zinc/12/52/71/363125271.db2.gz LOGVCRUYQRQOJE-CYBMUJFWSA-N 2 2 285.395 2.134 50 30 CEEALP C[C@@H](c1ccc(C#N)cc1)[NH+]1CCN(c2[nH]cc[nH+]2)CC1 ZINC000225671102 370311404 /nfs/dbraw/zinc/31/14/04/370311404.db2.gz UNKVLGWDCXLAHC-ZDUSSCGKSA-N 2 2 281.363 2.165 50 30 CEEALP COc1ccc(C[NH2+]C[C@H]2CCCn3cc[nH+]c32)cc1C#N ZINC000083952975 539483711 /nfs/dbraw/zinc/48/37/11/539483711.db2.gz SQQWWURNMLMEAS-CQSZACIVSA-N 2 2 296.374 2.431 50 30 CEEALP C#CC[N@H+](C)CCC[NH2+]Cc1cnc(C)n1-c1ccccc1 ZINC000392769578 375322257 /nfs/dbraw/zinc/32/22/57/375322257.db2.gz CKWJDLFLSIBRQY-UHFFFAOYSA-N 2 2 296.418 2.225 50 30 CEEALP C#CC[N@@H+](C)CCC[NH2+]Cc1cnc(C)n1-c1ccccc1 ZINC000392769578 375322263 /nfs/dbraw/zinc/32/22/63/375322263.db2.gz CKWJDLFLSIBRQY-UHFFFAOYSA-N 2 2 296.418 2.225 50 30 CEEALP CCC#CC[N@@H+]1CCC[C@@H](c2[nH+]ccn2CCOC)C1 ZINC000091289269 394657182 /nfs/dbraw/zinc/65/71/82/394657182.db2.gz BSKWVPPIKAFNKW-OAHLLOKOSA-N 2 2 275.396 2.122 50 30 CEEALP CCC#CC[N@H+]1CCC[C@@H](c2[nH+]ccn2CCOC)C1 ZINC000091289269 394657185 /nfs/dbraw/zinc/65/71/85/394657185.db2.gz BSKWVPPIKAFNKW-OAHLLOKOSA-N 2 2 275.396 2.122 50 30 CEEALP C#C[C@@H](CCC)[NH2+][C@@]1(C[NH3+])CC(C)(C)OC1(C)C ZINC000229952146 816667312 /nfs/dbraw/zinc/66/73/12/816667312.db2.gz BSKPVRKHAHWENJ-SWLSCSKDSA-N 2 2 252.402 2.053 50 30 CEEALP C=CC[NH+]1CCC([NH2+][C@H]2C[C@H](OCC)C2(C)C)CC1 ZINC000095987888 185057114 /nfs/dbraw/zinc/05/71/14/185057114.db2.gz FMDJZRGKMDSRMV-GJZGRUSLSA-N 2 2 266.429 2.430 50 30 CEEALP Cc1c(C[NH2+]C[C@H]2CCCn3cc[nH+]c32)cc(C#N)n1C ZINC000084028417 539487482 /nfs/dbraw/zinc/48/74/82/539487482.db2.gz GZAKYCUWFPMYKS-CYBMUJFWSA-N 2 2 283.379 2.069 50 30 CEEALP C[NH+](C)CCn1cc[nH+]c1-c1ccc(C#CC(C)(C)O)cc1 ZINC000067851486 521819981 /nfs/dbraw/zinc/81/99/81/521819981.db2.gz JYNVVPQQLQTGIS-UHFFFAOYSA-N 2 2 297.402 2.234 50 30 CEEALP Cc1cn2c([nH+]1)[C@H](C[NH2+]Cc1cc(C#N)n(C)c1C)CCC2 ZINC000095402063 344236849 /nfs/dbraw/zinc/23/68/49/344236849.db2.gz YBUUTIPZNDARKJ-AWEZNQCLSA-N 2 2 297.406 2.377 50 30 CEEALP N#Cc1ccccc1C[N@@H+]1CC[C@]2(C1)CCC[NH2+]C2 ZINC000067690742 362919816 /nfs/dbraw/zinc/91/98/16/362919816.db2.gz VHKAIIDUSOONOS-MRXNPFEDSA-N 2 2 255.365 2.134 50 30 CEEALP N#Cc1ccccc1C[N@H+]1CC[C@]2(C1)CCC[NH2+]C2 ZINC000067690742 362919822 /nfs/dbraw/zinc/91/98/22/362919822.db2.gz VHKAIIDUSOONOS-MRXNPFEDSA-N 2 2 255.365 2.134 50 30 CEEALP COc1ccc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)cc1C#N ZINC000195573496 370143792 /nfs/dbraw/zinc/14/37/92/370143792.db2.gz DVDGUGOBJSZXPG-MRXNPFEDSA-N 2 2 296.374 2.428 50 30 CEEALP COc1ccc(C[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2)cc1C#N ZINC000195573496 370143795 /nfs/dbraw/zinc/14/37/95/370143795.db2.gz DVDGUGOBJSZXPG-MRXNPFEDSA-N 2 2 296.374 2.428 50 30 CEEALP C=CC[NH+]1CCC([NH2+][C@@H]2C[C@@H](OCC)C2(C)C)CC1 ZINC000095987889 185057029 /nfs/dbraw/zinc/05/70/29/185057029.db2.gz FMDJZRGKMDSRMV-HUUCEWRRSA-N 2 2 266.429 2.430 50 30 CEEALP Cc1c(C[NH2+]C[C@@H]2CCCn3cc[nH+]c32)cc(C#N)n1C ZINC000084028416 539487437 /nfs/dbraw/zinc/48/74/37/539487437.db2.gz GZAKYCUWFPMYKS-ZDUSSCGKSA-N 2 2 283.379 2.069 50 30 CEEALP CCCCNC(=[NH2+])NC[C@@H](c1ccc(OC)cc1)[NH+](C)C ZINC000069808937 363003401 /nfs/dbraw/zinc/00/34/01/363003401.db2.gz NJMXEYFODWUGRY-HNNXBMFYSA-N 2 2 292.427 2.002 50 30 CEEALP CC#CC[C@@H](CO)[NH2+]Cc1c[nH+]c(C)n1-c1ccccc1 ZINC000585116883 367178810 /nfs/dbraw/zinc/17/88/10/367178810.db2.gz LKCYTLBNZCGYCC-HNNXBMFYSA-N 2 2 283.375 2.045 50 30 CEEALP C=C(Br)C[N@H+](C)CCCn1cc[nH+]c1 ZINC000095977335 185051878 /nfs/dbraw/zinc/05/18/78/185051878.db2.gz GGSTZGRKINMYDB-UHFFFAOYSA-N 2 2 258.163 2.114 50 30 CEEALP C=C(Br)C[N@@H+](C)CCCn1cc[nH+]c1 ZINC000095977335 185051879 /nfs/dbraw/zinc/05/18/79/185051879.db2.gz GGSTZGRKINMYDB-UHFFFAOYSA-N 2 2 258.163 2.114 50 30 CEEALP Cc1nc(N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cc[nH+]1 ZINC000097227811 364480975 /nfs/dbraw/zinc/48/09/75/364480975.db2.gz FXIMTDXFVLWUNW-UHFFFAOYSA-N 2 2 295.390 2.225 50 30 CEEALP C[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000299802221 379144323 /nfs/dbraw/zinc/14/43/23/379144323.db2.gz ZGASMPQDWUYPHX-INIZCTEOSA-N 2 2 298.434 2.022 50 30 CEEALP C[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccccc3C#N)CC2)C1 ZINC000299802221 379144330 /nfs/dbraw/zinc/14/43/30/379144330.db2.gz ZGASMPQDWUYPHX-INIZCTEOSA-N 2 2 298.434 2.022 50 30 CEEALP FC(F)n1cc[nH+]c1CCNC(=[NH+]C1CC1)N1CCCC1 ZINC000069897334 363012316 /nfs/dbraw/zinc/01/23/16/363012316.db2.gz ANECYVCAWFQWCP-UHFFFAOYSA-N 2 2 297.353 2.025 50 30 CEEALP C(=[NH+]/CCCn1cc[nH+]c1)\c1ccc2c(c1)OCO2 ZINC000015441002 361474236 /nfs/dbraw/zinc/47/42/36/361474236.db2.gz NGRPUNQWOFMZGT-OQLLNIDSSA-N 2 2 257.293 2.121 50 30 CEEALP N#CCC[C@@H](C#N)C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000097203773 364477886 /nfs/dbraw/zinc/47/78/86/364477886.db2.gz XFMQJDCYUAJOEH-LSDHHAIUSA-N 2 2 283.379 2.259 50 30 CEEALP N#CCC[C@@H](C#N)C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000097203773 364477893 /nfs/dbraw/zinc/47/78/93/364477893.db2.gz XFMQJDCYUAJOEH-LSDHHAIUSA-N 2 2 283.379 2.259 50 30 CEEALP CC[NH+]=C(NCc1cn2c([nH+]1)CCCC2)N[C@@H](C)CC ZINC000069617301 362985435 /nfs/dbraw/zinc/98/54/35/362985435.db2.gz HMIWCHMSSZZWHQ-LBPRGKRZSA-N 2 2 277.416 2.073 50 30 CEEALP C#C[C@H](CCC)[NH2+][C@]1(C[NH3+])CC(C)(C)OC1(C)C ZINC000229952158 816667783 /nfs/dbraw/zinc/66/77/83/816667783.db2.gz BSKPVRKHAHWENJ-DOMZBBRYSA-N 2 2 252.402 2.053 50 30 CEEALP Cc1cc(N2CCC([NH2+]C3CC3)CC2)c(C#N)c(C)[nH+]1 ZINC000095973489 364396055 /nfs/dbraw/zinc/39/60/55/364396055.db2.gz WSJCIZLFQUKSRA-UHFFFAOYSA-N 2 2 270.380 2.291 50 30 CEEALP N#CCC[C@@H](C#N)C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000097203771 394699264 /nfs/dbraw/zinc/69/92/64/394699264.db2.gz XFMQJDCYUAJOEH-GJZGRUSLSA-N 2 2 283.379 2.259 50 30 CEEALP N#CCC[C@@H](C#N)C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000097203771 394699269 /nfs/dbraw/zinc/69/92/69/394699269.db2.gz XFMQJDCYUAJOEH-GJZGRUSLSA-N 2 2 283.379 2.259 50 30 CEEALP C[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000299757341 277073686 /nfs/dbraw/zinc/07/36/86/277073686.db2.gz MEFIQJDBQJWDTE-KRWDZBQOSA-N 2 2 298.434 2.022 50 30 CEEALP C[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000299757341 277073687 /nfs/dbraw/zinc/07/36/87/277073687.db2.gz MEFIQJDBQJWDTE-KRWDZBQOSA-N 2 2 298.434 2.022 50 30 CEEALP [NH2+]=C1NC(=[NH+]c2ccc3c(c2)OCCO3)c2ccccc21 ZINC000096236198 364417226 /nfs/dbraw/zinc/41/72/26/364417226.db2.gz JVGHDDVRMPCEGR-UHFFFAOYSA-N 2 2 279.299 2.255 50 30 CEEALP C[N@H+](CCCn1cc[nH+]c1)Cc1cc(F)ccc1C#N ZINC000095984074 185055597 /nfs/dbraw/zinc/05/55/97/185055597.db2.gz CXGYZQNOVJFHTB-UHFFFAOYSA-N 2 2 272.327 2.416 50 30 CEEALP C[N@@H+](CCCn1cc[nH+]c1)Cc1cc(F)ccc1C#N ZINC000095984074 185055600 /nfs/dbraw/zinc/05/56/00/185055600.db2.gz CXGYZQNOVJFHTB-UHFFFAOYSA-N 2 2 272.327 2.416 50 30 CEEALP C[N@H+](CCCn1cc[nH+]c1)Cc1ccc(F)c(C#N)c1 ZINC000097032959 185156387 /nfs/dbraw/zinc/15/63/87/185156387.db2.gz ICFOFGFXSWZHPN-UHFFFAOYSA-N 2 2 272.327 2.416 50 30 CEEALP C[N@@H+](CCCn1cc[nH+]c1)Cc1ccc(F)c(C#N)c1 ZINC000097032959 185156388 /nfs/dbraw/zinc/15/63/88/185156388.db2.gz ICFOFGFXSWZHPN-UHFFFAOYSA-N 2 2 272.327 2.416 50 30 CEEALP C[NH+](C)[C@@H](CNC(=[NH2+])NCc1ccco1)c1cccs1 ZINC000058171422 362611132 /nfs/dbraw/zinc/61/11/32/362611132.db2.gz BQDNTTXKSIBORS-LBPRGKRZSA-N 2 2 292.408 2.048 50 30 CEEALP N#Cc1ccc(C[NH2+]Cc2ccc(-n3cc[nH+]c3)nc2)cc1 ZINC000058216755 394564768 /nfs/dbraw/zinc/56/47/68/394564768.db2.gz ONWKKYINZMSWAB-UHFFFAOYSA-N 2 2 289.342 2.429 50 30 CEEALP CCc1ccccc1CNC(NCCCn1cc[nH+]c1)=[NH+]C ZINC000081607272 628782103 /nfs/dbraw/zinc/78/21/03/628782103.db2.gz CMQDNEKVNXRWHV-UHFFFAOYSA-N 2 2 299.422 2.201 50 30 CEEALP C=CC[N@@H+]1CCC[C@@H]1c1nc(CC2CC[NH+](C)CC2)no1 ZINC000067880571 394581475 /nfs/dbraw/zinc/58/14/75/394581475.db2.gz SQHLINQETJRENT-CQSZACIVSA-N 2 2 290.411 2.277 50 30 CEEALP N#Cc1ccc(OCC[NH+]2CCC([NH+]3CCCC3)CC2)cc1 ZINC000051952029 362452224 /nfs/dbraw/zinc/45/22/24/362452224.db2.gz MRYIDWYGCDDYRV-UHFFFAOYSA-N 2 2 299.418 2.497 50 30 CEEALP N#Cc1csc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000188407836 369351211 /nfs/dbraw/zinc/35/12/11/369351211.db2.gz HZXMHPFWHJDTOG-CYBMUJFWSA-N 2 2 272.377 2.481 50 30 CEEALP N#Cc1csc(C[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000188407836 369351215 /nfs/dbraw/zinc/35/12/15/369351215.db2.gz HZXMHPFWHJDTOG-CYBMUJFWSA-N 2 2 272.377 2.481 50 30 CEEALP N#CCC[C@H](C#N)C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000222204664 370252135 /nfs/dbraw/zinc/25/21/35/370252135.db2.gz XFMQJDCYUAJOEH-CABCVRRESA-N 2 2 283.379 2.259 50 30 CEEALP N#CCC[C@H](C#N)C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000222204664 370252139 /nfs/dbraw/zinc/25/21/39/370252139.db2.gz XFMQJDCYUAJOEH-CABCVRRESA-N 2 2 283.379 2.259 50 30 CEEALP CC[N@H+](C)[C@H]1CCN(c2cc(C)[nH+]c(C)c2C#N)C1 ZINC000170088742 414834549 /nfs/dbraw/zinc/83/45/49/414834549.db2.gz JSHWEOKHNSEDKZ-ZDUSSCGKSA-N 2 2 258.369 2.101 50 30 CEEALP CC[N@@H+](C)[C@H]1CCN(c2cc(C)[nH+]c(C)c2C#N)C1 ZINC000170088742 414834555 /nfs/dbraw/zinc/83/45/55/414834555.db2.gz JSHWEOKHNSEDKZ-ZDUSSCGKSA-N 2 2 258.369 2.101 50 30 CEEALP N#Cc1cccc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000095964204 185045081 /nfs/dbraw/zinc/04/50/81/185045081.db2.gz PEDGPDQQZHBDDZ-MRXNPFEDSA-N 2 2 266.348 2.419 50 30 CEEALP N#Cc1cccc(C[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000095964204 185045082 /nfs/dbraw/zinc/04/50/82/185045082.db2.gz PEDGPDQQZHBDDZ-MRXNPFEDSA-N 2 2 266.348 2.419 50 30 CEEALP N#Cc1ccccc1C[N@@H+]1CC[C@@]2(C1)CCC[NH2+]C2 ZINC000067690740 362919549 /nfs/dbraw/zinc/91/95/49/362919549.db2.gz VHKAIIDUSOONOS-INIZCTEOSA-N 2 2 255.365 2.134 50 30 CEEALP N#Cc1ccccc1C[N@H+]1CC[C@@]2(C1)CCC[NH2+]C2 ZINC000067690740 362919551 /nfs/dbraw/zinc/91/95/51/362919551.db2.gz VHKAIIDUSOONOS-INIZCTEOSA-N 2 2 255.365 2.134 50 30 CEEALP COc1ccc(C[NH2+]C[C@@H]2CCCn3cc[nH+]c32)cc1C#N ZINC000083952972 539483738 /nfs/dbraw/zinc/48/37/38/539483738.db2.gz SQQWWURNMLMEAS-AWEZNQCLSA-N 2 2 296.374 2.431 50 30 CEEALP CCCC[NH+]=C(NCCc1[nH+]ccn1C(F)F)NC1CC1 ZINC000072271927 363124366 /nfs/dbraw/zinc/12/43/66/363124366.db2.gz KMFKRDDFHCMSJF-UHFFFAOYSA-N 2 2 299.369 2.318 50 30 CEEALP NC(=[NH2+])SC[C@H]1C[NH+]=C(Nc2ccccc2)S1 ZINC000004003507 361295657 /nfs/dbraw/zinc/29/56/57/361295657.db2.gz IJFRNBZJXPAEHS-SECBINFHSA-N 2 2 266.395 2.006 50 30 CEEALP