smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN=C(NC#N)NCCCc1c[nH+]c[nH]1 ZINC000001544122 188159928 /nfs/dbraw/zinc/15/99/28/188159928.db2.gz CXTGREPICTYOGB-UHFFFAOYSA-N 1 2 206.253 -0.012 10 30 in-vitro BBEELO CN=C(NC#N)NCCCc1c[nH]c[nH+]1 ZINC000001544122 188159926 /nfs/dbraw/zinc/15/99/26/188159926.db2.gz CXTGREPICTYOGB-UHFFFAOYSA-N 1 2 206.253 -0.012 10 30 in-vitro BBEELO c1cnc(N2CC[NH+](C[C@@H]3CO3)CC2)nc1 ZINC000019385446 132324615 /nfs/dbraw/zinc/32/46/15/132324615.db2.gz BBPQGVBZBDEZFN-SNVBAGLBSA-N 1 2 220.276 -0.003 10 30 BBEELO c1cnc(N2CC[NH+](C[C@H]3CO3)CC2)nc1 ZINC000019385447 132324552 /nfs/dbraw/zinc/32/45/52/132324552.db2.gz BBPQGVBZBDEZFN-JTQLQIEISA-N 1 2 220.276 -0.003 10 30 BBEELO NC(=O)NC(=O)C[NH+]1CCC(=NO)CC1 ZINC000019485501 181254488 /nfs/dbraw/zinc/25/44/88/181254488.db2.gz RFFSHDUIMKXLJM-UHFFFAOYSA-N 1 2 214.225 -0.893 10 30 BBEELO N#CCNC(=O)C[NH+]1CCC(=NO)CC1 ZINC000019514039 181041756 /nfs/dbraw/zinc/04/17/56/181041756.db2.gz KBGKDMVJCKYCTQ-UHFFFAOYSA-N 1 2 210.237 -0.448 10 30 BBEELO N#CCNC(=O)COc1ccc[nH+]c1N ZINC000026513706 181042678 /nfs/dbraw/zinc/04/26/78/181042678.db2.gz VICZEBCTFLYTPL-UHFFFAOYSA-N 1 2 206.205 -0.318 10 30 BBEELO C#CCNC(=O)C[N@@H+]1CCC[C@@H]1C(=O)N(C)C ZINC000027567041 591646204 /nfs/dbraw/zinc/64/62/04/591646204.db2.gz OTNWPJSEGLHPEA-SNVBAGLBSA-N 1 2 237.303 -0.712 10 30 BBEELO C#CCNC(=O)C[N@H+]1CCC[C@@H]1C(=O)N(C)C ZINC000027567041 591646201 /nfs/dbraw/zinc/64/62/01/591646201.db2.gz OTNWPJSEGLHPEA-SNVBAGLBSA-N 1 2 237.303 -0.712 10 30 BBEELO C=CC[NH+]1CCN(c2n[nH]c(N)n2)CC1 ZINC000027704343 166355965 /nfs/dbraw/zinc/35/59/65/166355965.db2.gz TUYSLMGVHHOOAB-UHFFFAOYSA-N 1 2 208.269 -0.305 10 30 BBEELO C=CC[NH+]1CCN(c2nc(N)n[nH]2)CC1 ZINC000027704343 166355963 /nfs/dbraw/zinc/35/59/63/166355963.db2.gz TUYSLMGVHHOOAB-UHFFFAOYSA-N 1 2 208.269 -0.305 10 30 BBEELO CS(=O)(=O)Nc1ncc(C#CC[NH3+])s1 ZINC000037471319 385040376 /nfs/dbraw/zinc/04/03/76/385040376.db2.gz YDQVCOGBJCQUAR-UHFFFAOYSA-N 1 2 231.302 -0.175 10 30 BBEELO CS(=O)(=O)CC[NH+]1CCC(=NO)CC1 ZINC000037743983 364573690 /nfs/dbraw/zinc/57/36/90/364573690.db2.gz BWCQTDJBPZDWHG-UHFFFAOYSA-N 1 2 220.294 -0.043 10 30 BBEELO C#CC[NH+]1CCC(NCc2nnc[nH]2)CC1 ZINC000037919835 188353903 /nfs/dbraw/zinc/35/39/03/188353903.db2.gz GAJFAQLQRQZENK-UHFFFAOYSA-N 1 2 219.292 -0.008 10 30 BBEELO C#CCNC(=O)[C@@H](C)[NH2+]Cc1nc(C)no1 ZINC000038034735 166182388 /nfs/dbraw/zinc/18/23/88/166182388.db2.gz VLWDTKGZWRAQBI-SSDOTTSWSA-N 1 2 222.248 -0.394 10 30 BBEELO C[NH+]1CCC(C#N)(NS(C)(=O)=O)CC1 ZINC000040366817 356675190 /nfs/dbraw/zinc/67/51/90/356675190.db2.gz OOZADVSUIFWDNR-UHFFFAOYSA-N 1 2 217.294 -0.476 10 30 BBEELO CC[NH+]1CCN(S(=O)(=O)CC#N)CC1 ZINC000044298868 343497659 /nfs/dbraw/zinc/49/76/59/343497659.db2.gz SYGIXGDIBGRVIE-UHFFFAOYSA-N 1 2 217.294 -0.523 10 30 BBEELO N#CCS(=O)(=O)NCCCn1cc[nH+]c1 ZINC000044509632 181043996 /nfs/dbraw/zinc/04/39/96/181043996.db2.gz WBNACTDNZRPCAC-UHFFFAOYSA-N 1 2 228.277 -0.284 10 30 BBEELO C[C@]([NH3+])(C#N)CN1CCS(=O)CC1 ZINC000045177194 177442230 /nfs/dbraw/zinc/44/22/30/177442230.db2.gz DIPSARQALGTNJI-QMMMGPOBSA-N 1 2 201.295 -0.708 10 30 BBEELO C[C@]([NH3+])(C#N)CCN1CCS(=O)CC1 ZINC000045182241 177442824 /nfs/dbraw/zinc/44/28/24/177442824.db2.gz QKTDTEMPLWEUMI-SECBINFHSA-N 1 2 215.322 -0.318 10 30 BBEELO CCNC(=O)C[NH+]1CCN(CC#N)CC1 ZINC000046511894 170060116 /nfs/dbraw/zinc/06/01/16/170060116.db2.gz BFLXAJMSWCDBBH-UHFFFAOYSA-N 1 2 210.281 -0.736 10 30 BBEELO COCCNC(=O)C[NH+]1CCC(=NO)CC1 ZINC000049278588 174320081 /nfs/dbraw/zinc/32/00/81/174320081.db2.gz ZFZYWFCYNCPJAY-UHFFFAOYSA-N 1 2 229.280 -0.325 10 30 BBEELO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H]1C(=O)OC ZINC000050049018 188045534 /nfs/dbraw/zinc/04/55/34/188045534.db2.gz QAKJWZJDAVLQMA-VHSXEESVSA-N 1 2 238.287 -0.238 10 30 BBEELO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H]1C(=O)OC ZINC000050049018 188045533 /nfs/dbraw/zinc/04/55/33/188045533.db2.gz QAKJWZJDAVLQMA-VHSXEESVSA-N 1 2 238.287 -0.238 10 30 BBEELO C#CC[NH+]1CCN(C(=O)c2n[nH]c(C)c2N)CC1 ZINC000050306259 188219661 /nfs/dbraw/zinc/21/96/61/188219661.db2.gz OOUDLYRUXWUUKY-UHFFFAOYSA-N 1 2 247.302 -0.309 10 30 BBEELO O=C[C@@]1(C[NH+]2CCS(=O)CC2)CCOC1 ZINC000051178286 346974971 /nfs/dbraw/zinc/97/49/71/346974971.db2.gz PTAQLTPPCLGROJ-JTQLQIEISA-N 1 2 231.317 -0.344 10 30 BBEELO O=C[C@]1(C[NH+]2CCS(=O)CC2)CCOC1 ZINC000051178288 346975406 /nfs/dbraw/zinc/97/54/06/346975406.db2.gz PTAQLTPPCLGROJ-SNVBAGLBSA-N 1 2 231.317 -0.344 10 30 BBEELO Cn1c(SC[C@@](C)([NH3+])C#N)n[nH]c1=O ZINC000061593322 384579684 /nfs/dbraw/zinc/57/96/84/384579684.db2.gz WZIHZLAITUUUFW-ZETCQYMHSA-N 1 2 213.266 -0.559 10 30 BBEELO Cn1c(SC[C@](C)([NH3+])C#N)n[nH]c1=O ZINC000061593323 384577753 /nfs/dbraw/zinc/57/77/53/384577753.db2.gz WZIHZLAITUUUFW-SSDOTTSWSA-N 1 2 213.266 -0.559 10 30 BBEELO CCn1c(SC[C@H]([NH3+])C#N)n[nH]c1=O ZINC000061607144 172147373 /nfs/dbraw/zinc/14/73/73/172147373.db2.gz YSYIEKCRKRPTGZ-RXMQYKEDSA-N 1 2 213.266 -0.466 10 30 BBEELO CCn1c(SC[C@@H]([NH3+])C#N)n[nH]c1=O ZINC000061607146 172148090 /nfs/dbraw/zinc/14/80/90/172148090.db2.gz YSYIEKCRKRPTGZ-YFKPBYRVSA-N 1 2 213.266 -0.466 10 30 BBEELO CCn1c(SC[C@](C)([NH3+])C#N)n[nH]c1=O ZINC000061607203 172147892 /nfs/dbraw/zinc/14/78/92/172147892.db2.gz AXWXCTZKWSHSSJ-MRVPVSSYSA-N 1 2 227.293 -0.076 10 30 BBEELO CCn1c(SC[C@@](C)([NH3+])C#N)n[nH]c1=O ZINC000061607204 172147817 /nfs/dbraw/zinc/14/78/17/172147817.db2.gz AXWXCTZKWSHSSJ-QMMMGPOBSA-N 1 2 227.293 -0.076 10 30 BBEELO N#C[C@@H]([NH3+])CSc1n[nH]c(=O)n1C1CC1 ZINC000061607251 181056433 /nfs/dbraw/zinc/05/64/33/181056433.db2.gz FVHIXZVCJWABID-RXMQYKEDSA-N 1 2 225.277 -0.151 10 30 BBEELO N#C[C@H]([NH3+])CSc1n[nH]c(=O)n1C1CC1 ZINC000061607253 181064873 /nfs/dbraw/zinc/06/48/73/181064873.db2.gz FVHIXZVCJWABID-YFKPBYRVSA-N 1 2 225.277 -0.151 10 30 BBEELO CNC(=O)C[NH2+]Cc1cccnc1C#N ZINC000061657329 173277709 /nfs/dbraw/zinc/27/77/09/173277709.db2.gz RXRNTAXKGLLXRR-UHFFFAOYSA-N 1 2 204.233 -0.211 10 30 BBEELO N/C(=N/O)c1ncn(CCCn2cc[nH+]c2)n1 ZINC000061843721 181179232 /nfs/dbraw/zinc/17/92/32/181179232.db2.gz HXUAPPVYWYSACB-UHFFFAOYSA-N 1 2 235.251 -0.341 10 30 BBEELO N/C(CC(=O)N1CCn2cc[nH+]c2C1)=N\O ZINC000062329092 181182872 /nfs/dbraw/zinc/18/28/72/181182872.db2.gz WARFSBUOAUWPIA-UHFFFAOYSA-N 1 2 223.236 -0.638 10 30 BBEELO N#C[C@@H]([NH3+])CCN1CCS(=O)CC1 ZINC000062436836 181055446 /nfs/dbraw/zinc/05/54/46/181055446.db2.gz IUUZKNDBFLVLQH-QMMMGPOBSA-N 1 2 201.295 -0.708 10 30 BBEELO N#C[C@H]([NH3+])CCN1CCS(=O)CC1 ZINC000062436839 181065316 /nfs/dbraw/zinc/06/53/16/181065316.db2.gz IUUZKNDBFLVLQH-MRVPVSSYSA-N 1 2 201.295 -0.708 10 30 BBEELO N#C[C@@H]([NH3+])CCN1CCn2ccnc2C1 ZINC000062439603 181055522 /nfs/dbraw/zinc/05/55/22/181055522.db2.gz UHJXKCUVFROFIF-VIFPVBQESA-N 1 2 205.265 -0.060 10 30 BBEELO N#C[C@H]([NH3+])CCN1CCn2ccnc2C1 ZINC000062439605 181064923 /nfs/dbraw/zinc/06/49/23/181064923.db2.gz UHJXKCUVFROFIF-SECBINFHSA-N 1 2 205.265 -0.060 10 30 BBEELO CC(C)(C(NC1CC1)=[NH+]N)S(C)(=O)=O ZINC000069716771 373645478 /nfs/dbraw/zinc/64/54/78/373645478.db2.gz PCSVWODACJUWNG-UHFFFAOYSA-N 1 2 219.310 -0.166 10 30 BBEELO C=CCNC(=O)C[NH+]1CCN([C@@H](C)C#N)CC1 ZINC000070139445 166366239 /nfs/dbraw/zinc/36/62/39/166366239.db2.gz HUXOFLFRISXLQP-NSHDSACASA-N 1 2 236.319 -0.182 10 30 BBEELO C=CCNC(=O)C[NH+]1CCN([C@H](C)C#N)CC1 ZINC000070139446 166364691 /nfs/dbraw/zinc/36/46/91/166364691.db2.gz HUXOFLFRISXLQP-LLVKDONJSA-N 1 2 236.319 -0.182 10 30 BBEELO CCNC(=O)[C@@H](C)[NH+]1CCN(CC#N)CC1 ZINC000070994815 170085855 /nfs/dbraw/zinc/08/58/55/170085855.db2.gz HXRSKHVNGUHUEC-SNVBAGLBSA-N 1 2 224.308 -0.348 10 30 BBEELO CCNC(=O)[C@H](C)[NH+]1CCN(CC#N)CC1 ZINC000070994817 170092465 /nfs/dbraw/zinc/09/24/65/170092465.db2.gz HXRSKHVNGUHUEC-JTQLQIEISA-N 1 2 224.308 -0.348 10 30 BBEELO CC[C@@H](C#N)N1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000070995514 170659219 /nfs/dbraw/zinc/65/92/19/170659219.db2.gz MMDGEVCNYTUGOT-UWVGGRQHSA-N 1 2 224.308 -0.220 10 30 BBEELO CC[C@H](C#N)N1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000070995516 171219087 /nfs/dbraw/zinc/21/90/87/171219087.db2.gz MMDGEVCNYTUGOT-VHSXEESVSA-N 1 2 224.308 -0.220 10 30 BBEELO CC[C@H](C#N)N1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000070995520 171219640 /nfs/dbraw/zinc/21/96/40/171219640.db2.gz MMDGEVCNYTUGOT-NXEZZACHSA-N 1 2 224.308 -0.220 10 30 BBEELO C[NH+](C)/C=C/c1c(C#N)nnc2ncnn21 ZINC000072416680 172350917 /nfs/dbraw/zinc/35/09/17/172350917.db2.gz LIEDRKXRFKYHNZ-ONEGZZNKSA-N 1 2 215.220 -0.077 10 30 BBEELO NC1(N)C=C(C(=O)c2ccccc2)C=CC1(N)[NH3+] ZINC000083406992 181331698 /nfs/dbraw/zinc/33/16/98/181331698.db2.gz MQLVCOUVHOBQGZ-UHFFFAOYSA-N 1 2 244.298 -0.407 10 30 BBEELO CC[C@@H](C#N)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000091670403 369736460 /nfs/dbraw/zinc/73/64/60/369736460.db2.gz GIZASZWZWWCRNK-VHSXEESVSA-N 1 2 225.292 -0.017 10 30 BBEELO CC[C@@H](C#N)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000091670403 369736454 /nfs/dbraw/zinc/73/64/54/369736454.db2.gz GIZASZWZWWCRNK-VHSXEESVSA-N 1 2 225.292 -0.017 10 30 BBEELO CC[C@H](C#N)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000091670406 369736577 /nfs/dbraw/zinc/73/65/77/369736577.db2.gz GIZASZWZWWCRNK-NXEZZACHSA-N 1 2 225.292 -0.017 10 30 BBEELO CC[C@H](C#N)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000091670406 369736575 /nfs/dbraw/zinc/73/65/75/369736575.db2.gz GIZASZWZWWCRNK-NXEZZACHSA-N 1 2 225.292 -0.017 10 30 BBEELO CC[C@@H](C#N)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000091670408 369736988 /nfs/dbraw/zinc/73/69/88/369736988.db2.gz GIZASZWZWWCRNK-UWVGGRQHSA-N 1 2 225.292 -0.017 10 30 BBEELO CC[C@@H](C#N)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000091670408 369736984 /nfs/dbraw/zinc/73/69/84/369736984.db2.gz GIZASZWZWWCRNK-UWVGGRQHSA-N 1 2 225.292 -0.017 10 30 BBEELO CC[C@H](C#N)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000091670413 369736721 /nfs/dbraw/zinc/73/67/21/369736721.db2.gz GIZASZWZWWCRNK-ZJUUUORDSA-N 1 2 225.292 -0.017 10 30 BBEELO CC[C@H](C#N)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000091670413 369736718 /nfs/dbraw/zinc/73/67/18/369736718.db2.gz GIZASZWZWWCRNK-ZJUUUORDSA-N 1 2 225.292 -0.017 10 30 BBEELO O=[N+]1C[C@@H](CO)Cc2cc(O)c(O)cc21 ZINC000100251008 384628433 /nfs/dbraw/zinc/62/84/33/384628433.db2.gz FBQCDBGYSQHSTE-LURJTMIESA-N 1 2 209.201 -0.099 10 30 BBEELO O=[N+]1C[C@H](CO)Cc2cc(O)c(O)cc21 ZINC000100251011 384628932 /nfs/dbraw/zinc/62/89/32/384628932.db2.gz FBQCDBGYSQHSTE-ZCFIWIBFSA-N 1 2 209.201 -0.099 10 30 BBEELO O=C1NC(=O)C(=CNc2cc[nH+]cc2)C(=O)N1 ZINC000103235829 388582672 /nfs/dbraw/zinc/58/26/72/388582672.db2.gz SZDVTXIOTXAVOU-LFYBBSHMSA-N 1 2 232.199 -0.234 10 30 BBEELO N/C(CN1CC[NH+](Cc2cccnc2)CC1)=N\O ZINC000104058266 181182708 /nfs/dbraw/zinc/18/27/08/181182708.db2.gz SXVBYRHLBSJBLP-UHFFFAOYSA-N 1 2 249.318 -0.054 10 30 BBEELO CN(C(=O)C[NH+]1CCN(CC#N)CC1)C1CC1 ZINC000104067864 172309535 /nfs/dbraw/zinc/30/95/35/172309535.db2.gz GYWNAGUKYKKXGR-UHFFFAOYSA-N 1 2 236.319 -0.252 10 30 BBEELO C#CCNC(=O)C[NH+]1CCN([C@@H](C)C#N)CC1 ZINC000104067915 188150195 /nfs/dbraw/zinc/15/01/95/188150195.db2.gz SVSCGZSWIRHFMK-NSHDSACASA-N 1 2 234.303 -0.735 10 30 BBEELO CC[C@H](C#N)N1CC[NH+](CC(=O)N(C)C)CC1 ZINC000104071080 171219613 /nfs/dbraw/zinc/21/96/13/171219613.db2.gz IKYLNAFFVUYHBI-LLVKDONJSA-N 1 2 238.335 -0.006 10 30 BBEELO C[N@H+]1CCN(S(=O)(=O)CC#N)CC1(C)C ZINC000104136193 173093448 /nfs/dbraw/zinc/09/34/48/173093448.db2.gz IHNBODLJQMVTHZ-UHFFFAOYSA-N 1 2 231.321 -0.134 10 30 BBEELO C[N@@H+]1CCN(S(=O)(=O)CC#N)CC1(C)C ZINC000104136193 173093446 /nfs/dbraw/zinc/09/34/46/173093446.db2.gz IHNBODLJQMVTHZ-UHFFFAOYSA-N 1 2 231.321 -0.134 10 30 BBEELO C=CCNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000104776609 398299324 /nfs/dbraw/zinc/29/93/24/398299324.db2.gz JLVLBMYANRQUOE-SECBINFHSA-N 1 2 213.281 -0.198 10 30 BBEELO C=CCNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000104776609 398299323 /nfs/dbraw/zinc/29/93/23/398299323.db2.gz JLVLBMYANRQUOE-SECBINFHSA-N 1 2 213.281 -0.198 10 30 BBEELO C=CCNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000104776612 398299294 /nfs/dbraw/zinc/29/92/94/398299294.db2.gz JLVLBMYANRQUOE-VIFPVBQESA-N 1 2 213.281 -0.198 10 30 BBEELO C=CCNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000104776612 398299293 /nfs/dbraw/zinc/29/92/93/398299293.db2.gz JLVLBMYANRQUOE-VIFPVBQESA-N 1 2 213.281 -0.198 10 30 BBEELO C#CC[NH+]1CCN(Cc2nnc(C)n2C)CC1 ZINC000105928146 588231404 /nfs/dbraw/zinc/23/14/04/588231404.db2.gz FXDKYLSASBUEHH-UHFFFAOYSA-N 1 2 233.319 -0.126 10 30 BBEELO C#CCNC(=O)CN1CCn2cc[nH+]c2C1 ZINC000111366531 588747102 /nfs/dbraw/zinc/74/71/02/588747102.db2.gz BOCQAMURLMRLJZ-UHFFFAOYSA-N 1 2 218.260 -0.552 10 30 BBEELO C[N@H+]1CCO[C@H](CNC(=O)C(C)(C)C#N)C1 ZINC000112022911 536444987 /nfs/dbraw/zinc/44/49/87/536444987.db2.gz IZHCAEJTNFQSGN-SECBINFHSA-N 1 2 225.292 -0.017 10 30 BBEELO C[N@@H+]1CCO[C@H](CNC(=O)C(C)(C)C#N)C1 ZINC000112022911 536444986 /nfs/dbraw/zinc/44/49/86/536444986.db2.gz IZHCAEJTNFQSGN-SECBINFHSA-N 1 2 225.292 -0.017 10 30 BBEELO 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/nfs/dbraw/zinc/96/06/26/386960626.db2.gz VHURAVRJGLIITF-NSHDSACASA-N 1 2 212.293 -0.018 10 30 BBEELO N#CCCOCC[N@H+]1CCO[C@H](CO)C1 ZINC000339014414 136271293 /nfs/dbraw/zinc/27/12/93/136271293.db2.gz RRJWYMLNKVNQFD-JTQLQIEISA-N 1 2 214.265 -0.390 10 30 BBEELO N#CCCOCC[N@@H+]1CCO[C@H](CO)C1 ZINC000339014414 136271292 /nfs/dbraw/zinc/27/12/92/136271292.db2.gz RRJWYMLNKVNQFD-JTQLQIEISA-N 1 2 214.265 -0.390 10 30 BBEELO N#CCCOCC[N@H+]1CCO[C@@H](CO)C1 ZINC000339014422 136271379 /nfs/dbraw/zinc/27/13/79/136271379.db2.gz RRJWYMLNKVNQFD-SNVBAGLBSA-N 1 2 214.265 -0.390 10 30 BBEELO N#CCCOCC[N@@H+]1CCO[C@@H](CO)C1 ZINC000339014422 136271378 /nfs/dbraw/zinc/27/13/78/136271378.db2.gz RRJWYMLNKVNQFD-SNVBAGLBSA-N 1 2 214.265 -0.390 10 30 BBEELO C#CCCS(=O)(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000375254794 533075101 /nfs/dbraw/zinc/07/51/01/533075101.db2.gz AHUNIFZFLZDALG-JTQLQIEISA-N 1 2 246.332 -0.740 10 30 BBEELO C#CCCS(=O)(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000375254794 533075100 /nfs/dbraw/zinc/07/51/00/533075100.db2.gz AHUNIFZFLZDALG-JTQLQIEISA-N 1 2 246.332 -0.740 10 30 BBEELO C#CCCS(=O)(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000375254795 533075027 /nfs/dbraw/zinc/07/50/27/533075027.db2.gz AHUNIFZFLZDALG-SNVBAGLBSA-N 1 2 246.332 -0.740 10 30 BBEELO C#CCCS(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000375254795 533075023 /nfs/dbraw/zinc/07/50/23/533075023.db2.gz AHUNIFZFLZDALG-SNVBAGLBSA-N 1 2 246.332 -0.740 10 30 BBEELO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000383436862 352979412 /nfs/dbraw/zinc/97/94/12/352979412.db2.gz CWFQQASUDABXKU-GZMMTYOYSA-N 1 2 242.275 -0.974 10 30 BBEELO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000383436862 352979411 /nfs/dbraw/zinc/97/94/11/352979411.db2.gz CWFQQASUDABXKU-GZMMTYOYSA-N 1 2 242.275 -0.974 10 30 BBEELO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000383436868 352979424 /nfs/dbraw/zinc/97/94/24/352979424.db2.gz CWFQQASUDABXKU-KCJUWKMLSA-N 1 2 242.275 -0.974 10 30 BBEELO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000383436868 352979422 /nfs/dbraw/zinc/97/94/22/352979422.db2.gz CWFQQASUDABXKU-KCJUWKMLSA-N 1 2 242.275 -0.974 10 30 BBEELO C=C[C@@H](C(=O)OC)[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000383436876 352979267 /nfs/dbraw/zinc/97/92/67/352979267.db2.gz CWFQQASUDABXKU-KWQFWETISA-N 1 2 242.275 -0.974 10 30 BBEELO C=C[C@@H](C(=O)OC)[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000383436876 352979264 /nfs/dbraw/zinc/97/92/64/352979264.db2.gz CWFQQASUDABXKU-KWQFWETISA-N 1 2 242.275 -0.974 10 30 BBEELO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000383436880 352979474 /nfs/dbraw/zinc/97/94/74/352979474.db2.gz CWFQQASUDABXKU-LDYMZIIASA-N 1 2 242.275 -0.974 10 30 BBEELO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000383436880 352979472 /nfs/dbraw/zinc/97/94/72/352979472.db2.gz CWFQQASUDABXKU-LDYMZIIASA-N 1 2 242.275 -0.974 10 30 BBEELO N#CCCOCC[N@@H+]1CCOC[C@@H]1CO ZINC000385296871 357114424 /nfs/dbraw/zinc/11/44/24/357114424.db2.gz JJYVOXJFUUOESB-JTQLQIEISA-N 1 2 214.265 -0.390 10 30 BBEELO N#CCCOCC[N@H+]1CCOC[C@@H]1CO ZINC000385296871 357114422 /nfs/dbraw/zinc/11/44/22/357114422.db2.gz JJYVOXJFUUOESB-JTQLQIEISA-N 1 2 214.265 -0.390 10 30 BBEELO C[C@H](C#N)S(=O)(=O)n1cc[nH+]c1N ZINC000575564078 411918026 /nfs/dbraw/zinc/91/80/26/411918026.db2.gz BHYWRBIXGWEJFU-RXMQYKEDSA-N 1 2 200.223 -0.445 10 30 BBEELO C[C@@H](C#N)S(=O)(=O)n1cc[nH+]c1N ZINC000575564079 411874486 /nfs/dbraw/zinc/87/44/86/411874486.db2.gz BHYWRBIXGWEJFU-YFKPBYRVSA-N 1 2 200.223 -0.445 10 30 BBEELO CCCC1=[NH+]C2=NC(=O)/C(=N\O)[C@H](N)N2N1 ZINC000584659304 490180171 /nfs/dbraw/zinc/18/01/71/490180171.db2.gz LQKPHJPUNRCUJS-IDLLUSHMSA-N 1 2 224.224 -0.984 10 30 BBEELO CCCC1=[NH+]C2=NC(=O)/C(=N\O)[C@@H](N)N2N1 ZINC000584659307 490180116 /nfs/dbraw/zinc/18/01/16/490180116.db2.gz LQKPHJPUNRCUJS-IKKFZSDSSA-N 1 2 224.224 -0.984 10 30 BBEELO CC(C)CC1=[NH+]C2=NC(=O)/C(=N\O)[C@@H](N)N2N1 ZINC000584659469 387505847 /nfs/dbraw/zinc/50/58/47/387505847.db2.gz PDANQWJACILOPV-LCMBMATOSA-N 1 2 238.251 -0.738 10 30 BBEELO CC(C)CC1=[NH+]C2=NC(=O)/C(=N\O)[C@H](N)N2N1 ZINC000584659473 387505751 /nfs/dbraw/zinc/50/57/51/387505751.db2.gz PDANQWJACILOPV-UNDSANKCSA-N 1 2 238.251 -0.738 10 30 BBEELO C[C@H](C#N)C(=O)N(C)C[C@H]1C[N@@H+](C)CCO1 ZINC000601734074 349330965 /nfs/dbraw/zinc/33/09/65/349330965.db2.gz CSZWQAZWLVGQPI-NXEZZACHSA-N 1 2 225.292 -0.065 10 30 BBEELO C[C@H](C#N)C(=O)N(C)C[C@H]1C[N@H+](C)CCO1 ZINC000601734074 349330963 /nfs/dbraw/zinc/33/09/63/349330963.db2.gz CSZWQAZWLVGQPI-NXEZZACHSA-N 1 2 225.292 -0.065 10 30 BBEELO C[C@@H](C#N)C(=O)N(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000601734075 349330995 /nfs/dbraw/zinc/33/09/95/349330995.db2.gz CSZWQAZWLVGQPI-UWVGGRQHSA-N 1 2 225.292 -0.065 10 30 BBEELO C[C@@H](C#N)C(=O)N(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000601734075 349330994 /nfs/dbraw/zinc/33/09/94/349330994.db2.gz CSZWQAZWLVGQPI-UWVGGRQHSA-N 1 2 225.292 -0.065 10 30 BBEELO C[C@@H](C#N)C(=O)N(C)C[C@H]1C[N@@H+](C)CCO1 ZINC000601734076 349330617 /nfs/dbraw/zinc/33/06/17/349330617.db2.gz CSZWQAZWLVGQPI-VHSXEESVSA-N 1 2 225.292 -0.065 10 30 BBEELO C[C@@H](C#N)C(=O)N(C)C[C@H]1C[N@H+](C)CCO1 ZINC000601734076 349330613 /nfs/dbraw/zinc/33/06/13/349330613.db2.gz CSZWQAZWLVGQPI-VHSXEESVSA-N 1 2 225.292 -0.065 10 30 BBEELO C[C@H](C#N)C(=O)N(C)C[C@@H]1C[N@@H+](C)CCO1 ZINC000601734077 349330636 /nfs/dbraw/zinc/33/06/36/349330636.db2.gz CSZWQAZWLVGQPI-ZJUUUORDSA-N 1 2 225.292 -0.065 10 30 BBEELO C[C@H](C#N)C(=O)N(C)C[C@@H]1C[N@H+](C)CCO1 ZINC000601734077 349330635 /nfs/dbraw/zinc/33/06/35/349330635.db2.gz CSZWQAZWLVGQPI-ZJUUUORDSA-N 1 2 225.292 -0.065 10 30 BBEELO CN(C[C@H]1C[N@@H+](C)CCO1)C(=O)CC#N ZINC000601736831 349331175 /nfs/dbraw/zinc/33/11/75/349331175.db2.gz RUVQDJCEIONLLB-SECBINFHSA-N 1 2 211.265 -0.311 10 30 BBEELO CN(C[C@H]1C[N@H+](C)CCO1)C(=O)CC#N ZINC000601736831 349331173 /nfs/dbraw/zinc/33/11/73/349331173.db2.gz RUVQDJCEIONLLB-SECBINFHSA-N 1 2 211.265 -0.311 10 30 BBEELO CN(C[C@@H]1C[N@@H+](C)CCO1)C(=O)CC#N ZINC000601736835 349330678 /nfs/dbraw/zinc/33/06/78/349330678.db2.gz RUVQDJCEIONLLB-VIFPVBQESA-N 1 2 211.265 -0.311 10 30 BBEELO CN(C[C@@H]1C[N@H+](C)CCO1)C(=O)CC#N ZINC000601736835 349330676 /nfs/dbraw/zinc/33/06/76/349330676.db2.gz RUVQDJCEIONLLB-VIFPVBQESA-N 1 2 211.265 -0.311 10 30 BBEELO C=C[C@H](C(=O)OC)[N@H+]1C[C@@H](O)C[C@@H]1CO ZINC000619721585 363936885 /nfs/dbraw/zinc/93/68/85/363936885.db2.gz OKVHSCSWBWDATP-HRDYMLBCSA-N 1 2 215.249 -0.859 10 30 BBEELO C=C[C@H](C(=O)OC)[N@@H+]1C[C@@H](O)C[C@@H]1CO ZINC000619721585 363936882 /nfs/dbraw/zinc/93/68/82/363936882.db2.gz OKVHSCSWBWDATP-HRDYMLBCSA-N 1 2 215.249 -0.859 10 30 BBEELO C=C[C@H](C(=O)OC)[N@H+]1C[C@H](O)C[C@@H]1CO ZINC000619721586 363936325 /nfs/dbraw/zinc/93/63/25/363936325.db2.gz OKVHSCSWBWDATP-IWSPIJDZSA-N 1 2 215.249 -0.859 10 30 BBEELO C=C[C@H](C(=O)OC)[N@@H+]1C[C@H](O)C[C@@H]1CO ZINC000619721586 363936319 /nfs/dbraw/zinc/93/63/19/363936319.db2.gz OKVHSCSWBWDATP-IWSPIJDZSA-N 1 2 215.249 -0.859 10 30 BBEELO C=C[C@H](CO)[NH2+]Cc1nnnn1C(C)C ZINC000662165589 412014651 /nfs/dbraw/zinc/01/46/51/412014651.db2.gz JPNXHSUUNRLXLS-MRVPVSSYSA-N 1 2 211.269 -0.110 10 30 BBEELO C=C=CC(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712138707 537785078 /nfs/dbraw/zinc/78/50/78/537785078.db2.gz VSUFRUNUWNGDIQ-UHFFFAOYSA-N 1 2 200.263 -0.393 10 30 BBEELO C#CCCC(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712139008 537783130 /nfs/dbraw/zinc/78/31/30/537783130.db2.gz XWHCSUBWPMYCGT-UHFFFAOYSA-N 1 2 214.290 -0.002 10 30 BBEELO C#CCNC(=O)[C@H](C)[NH2+][C@H](C)c1cn(C)nn1 ZINC000720597331 712856429 /nfs/dbraw/zinc/85/64/29/712856429.db2.gz VSBFAKCTHHOBPD-BDAKNGLRSA-N 1 2 235.291 -0.396 10 30 BBEELO C#CCNC(=O)[C@@H](C)[NH2+][C@@H](C)c1cn(C)nn1 ZINC000720597340 712856336 /nfs/dbraw/zinc/85/63/36/712856336.db2.gz VSBFAKCTHHOBPD-DTWKUNHWSA-N 1 2 235.291 -0.396 10 30 BBEELO C#CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1cn(C)nn1 ZINC000720597343 712856282 /nfs/dbraw/zinc/85/62/82/712856282.db2.gz VSBFAKCTHHOBPD-IUCAKERBSA-N 1 2 235.291 -0.396 10 30 BBEELO C#CCNC(=O)[C@@H](C)[NH2+][C@H](C)c1cn(C)nn1 ZINC000720597345 712856650 /nfs/dbraw/zinc/85/66/50/712856650.db2.gz VSBFAKCTHHOBPD-RKDXNWHRSA-N 1 2 235.291 -0.396 10 30 BBEELO C[C@@]([NH3+])(C#N)Cn1cc(S(C)(=O)=O)cn1 ZINC000725242204 537983078 /nfs/dbraw/zinc/98/30/78/537983078.db2.gz MSICUVDVPBDNOS-MRVPVSSYSA-N 1 2 228.277 -0.472 10 30 BBEELO C[C@]([NH3+])(C#N)Cn1cc(S(C)(=O)=O)cn1 ZINC000725242205 537983257 /nfs/dbraw/zinc/98/32/57/537983257.db2.gz MSICUVDVPBDNOS-QMMMGPOBSA-N 1 2 228.277 -0.472 10 30 BBEELO C[C@]([NH3+])(C#N)CCn1cc(S(C)(=O)=O)cn1 ZINC000725242295 537983065 /nfs/dbraw/zinc/98/30/65/537983065.db2.gz RWSXXQCYTDMYLX-SECBINFHSA-N 1 2 242.304 -0.082 10 30 BBEELO C[C@@]([NH3+])(C#N)CCn1cc(S(C)(=O)=O)cn1 ZINC000725242296 537983427 /nfs/dbraw/zinc/98/34/27/537983427.db2.gz RWSXXQCYTDMYLX-VIFPVBQESA-N 1 2 242.304 -0.082 10 30 BBEELO NC(=O)[C@H]1CC[N@H+]1C1(C=O)CCOCC1 ZINC000757154498 586430234 /nfs/dbraw/zinc/43/02/34/586430234.db2.gz YJMXRQUTOODWDE-MRVPVSSYSA-N 1 2 212.249 -0.706 10 30 BBEELO NC(=O)[C@H]1CC[N@@H+]1C1(C=O)CCOCC1 ZINC000757154498 586430233 /nfs/dbraw/zinc/43/02/33/586430233.db2.gz YJMXRQUTOODWDE-MRVPVSSYSA-N 1 2 212.249 -0.706 10 30 BBEELO NC(=O)[C@@H]1CC[N@H+]1C1(C=O)CCOCC1 ZINC000757154503 586430022 /nfs/dbraw/zinc/43/00/22/586430022.db2.gz YJMXRQUTOODWDE-QMMMGPOBSA-N 1 2 212.249 -0.706 10 30 BBEELO NC(=O)[C@@H]1CC[N@@H+]1C1(C=O)CCOCC1 ZINC000757154503 586430020 /nfs/dbraw/zinc/43/00/20/586430020.db2.gz YJMXRQUTOODWDE-QMMMGPOBSA-N 1 2 212.249 -0.706 10 30 BBEELO C=C(C[N@H+]1CC[C@@H]1C(N)=O)C(=O)OCC ZINC000757154530 586430213 /nfs/dbraw/zinc/43/02/13/586430213.db2.gz YUBAREJPODUOMC-MRVPVSSYSA-N 1 2 212.249 -0.335 10 30 BBEELO C=C(C[N@@H+]1CC[C@@H]1C(N)=O)C(=O)OCC ZINC000757154530 586430212 /nfs/dbraw/zinc/43/02/12/586430212.db2.gz YUBAREJPODUOMC-MRVPVSSYSA-N 1 2 212.249 -0.335 10 30 BBEELO C=C(C[N@H+]1CC[C@H]1C(N)=O)C(=O)OCC ZINC000757154532 586429901 /nfs/dbraw/zinc/42/99/01/586429901.db2.gz YUBAREJPODUOMC-QMMMGPOBSA-N 1 2 212.249 -0.335 10 30 BBEELO C=C(C[N@@H+]1CC[C@H]1C(N)=O)C(=O)OCC ZINC000757154532 586429900 /nfs/dbraw/zinc/42/99/00/586429900.db2.gz YUBAREJPODUOMC-QMMMGPOBSA-N 1 2 212.249 -0.335 10 30 BBEELO N#Cc1c(N)nc(N2CC[NH2+]CC2)[nH]c1=O ZINC000757180132 586433737 /nfs/dbraw/zinc/43/37/37/586433737.db2.gz VAFCDMXUQODROM-UHFFFAOYSA-N 1 2 220.236 -0.954 10 30 BBEELO CO[C@H]1C[C@@H](C(=O)n2ncc(C#N)c2N)[N@@H+](C)C1 ZINC000794071162 586031544 /nfs/dbraw/zinc/03/15/44/586031544.db2.gz ZJSXSSWIZDVFLK-IUCAKERBSA-N 1 2 249.274 -0.304 10 30 BBEELO CO[C@H]1C[C@@H](C(=O)n2ncc(C#N)c2N)[N@H+](C)C1 ZINC000794071162 586031543 /nfs/dbraw/zinc/03/15/43/586031543.db2.gz ZJSXSSWIZDVFLK-IUCAKERBSA-N 1 2 249.274 -0.304 10 30 BBEELO