smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]([NH3+])C(=O)N[C@H](CO)[C@@H](O)[C@H](N)C=O ZINC000001563097 560182286 /nfs/dbraw/zinc/18/22/86/560182286.db2.gz KBSVAZCLQHOLKP-GBNDHIKLSA-N 1 0 219.241 -3.302 10 30 in-vitro BAEERO NC(=O)NC(=O)C[n+]1ccc(/C=N/O)cc1 ZINC000001920164 181255476 /nfs/dbraw/zinc/25/54/76/181255476.db2.gz NEXZMEBFRIPDFC-UHFFFAOYSA-O 1 0 223.212 -1.023 10 30 BAEERO NC(=[NH2+])NC/C=C/[C@@]([NH3+])(CF)C(=O)[O-] ZINC000005112533 560200543 /nfs/dbraw/zinc/20/05/43/560200543.db2.gz UDWPEHOXJIIOEY-QOHHWTFISA-N 1 0 204.205 -1.432 10 30 in-vitro BAEERO NC(=[NH2+])NC/C=C/[C@]([NH3+])(CF)C(=O)[O-] ZINC000005112541 560200561 /nfs/dbraw/zinc/20/05/61/560200561.db2.gz UDWPEHOXJIIOEY-HIXXPVPXSA-N 1 0 204.205 -1.432 10 30 in-vitro BAEERO NC(=S)NNC1=NC(N)=[NH+]C2=NC=N[C@H]21 ZINC000005836601 181339608 /nfs/dbraw/zinc/33/96/08/181339608.db2.gz XDEQBMRYGWKDDA-UWTATZPHSA-N 1 0 224.253 -1.729 10 30 BAEERO NC(=S)NNC1=NC(N)=[NH+]C2=NC=N[C@@H]21 ZINC000005837805 181339008 /nfs/dbraw/zinc/33/90/08/181339008.db2.gz XDEQBMRYGWKDDA-REOHCLBHSA-N 1 0 224.253 -1.729 10 30 BAEERO CCNC(=O)NC(=O)C[N+]12CCN(CC1)CC2 ZINC000007613064 717105368 /nfs/dbraw/zinc/10/53/68/717105368.db2.gz IEXJOPRQHACPEB-UHFFFAOYSA-O 1 0 241.315 -1.022 10 30 BAEERO C#CCNC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] ZINC000013606628 166113470 /nfs/dbraw/zinc/11/34/70/166113470.db2.gz IAYULXZCALADJD-ZETCQYMHSA-N 1 0 212.253 -1.284 10 30 in-vivo BAEERO COCCNC(=[NH2+])NCC[C@H]([NH3+])C(=O)[O-] ZINC000013647917 174083871 /nfs/dbraw/zinc/08/38/71/174083871.db2.gz CYZQWSXHWZGQCK-LURJTMIESA-N 1 0 218.257 -1.661 10 30 BAEERO N=C(N)c1nccc(C=NNC(N)=[NH2+])n1 ZINC000013861136 181188515 /nfs/dbraw/zinc/18/85/15/181188515.db2.gz NYQJOMOBQZPZLE-QLKAYGNNSA-N 1 0 206.213 -1.422 10 30 BAEERO CC(/C=N/N(C)C(N)=[NH2+])=N\N(C)C(N)=[NH2+] ZINC000017002982 187251867 /nfs/dbraw/zinc/25/18/67/187251867.db2.gz PWOLUTGOFCVQCK-QGVJZHQLSA-N 1 0 212.261 -1.001 10 30 BAEERO C#CCNC(=O)[C@H]([NH3+])CCS(C)(=O)=O ZINC000019507297 188003167 /nfs/dbraw/zinc/00/31/67/188003167.db2.gz WECTWAMDEKKSDN-SSDOTTSWSA-N 1 0 218.278 -1.502 10 30 BAEERO C#CCNC(=O)[C@@H]([NH3+])CCS(C)(=O)=O ZINC000019507299 188172800 /nfs/dbraw/zinc/17/28/00/188172800.db2.gz WECTWAMDEKKSDN-ZETCQYMHSA-N 1 0 218.278 -1.502 10 30 BAEERO C#CC[NH2+]Cc1cn(C)c(=O)n(C)c1=O ZINC000020084717 188175545 /nfs/dbraw/zinc/17/55/45/188175545.db2.gz RLNBDINGQYSJOX-UHFFFAOYSA-N 1 0 207.233 -1.193 10 30 BAEERO N#CCN(CC#N)S(=O)(=O)N1CC[NH2+]CC1 ZINC000020247530 181040830 /nfs/dbraw/zinc/04/08/30/181040830.db2.gz NJSLWOWJVCUHAG-UHFFFAOYSA-N 1 0 243.292 -1.514 10 30 BAEERO N#CCN(CC#N)C(=O)CN1CC[NH2+]CC1 ZINC000020521136 181039594 /nfs/dbraw/zinc/03/95/94/181039594.db2.gz YSOPEAGIVLMWHK-UHFFFAOYSA-N 1 0 221.264 -1.233 10 30 BAEERO C#CCNC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-] ZINC000027301685 166113484 /nfs/dbraw/zinc/11/34/84/166113484.db2.gz IAYULXZCALADJD-SSDOTTSWSA-N 1 0 212.253 -1.284 10 30 BAEERO CNC(=O)NC(=O)C[N+]12CCN(CC1)CC2 ZINC000029220103 717117001 /nfs/dbraw/zinc/11/70/01/717117001.db2.gz COLVCTQIQHDRHF-UHFFFAOYSA-O 1 0 227.288 -1.412 10 30 BAEERO NC(N)=[NH+]N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O ZINC000034378134 181323265 /nfs/dbraw/zinc/32/32/65/181323265.db2.gz KYWXFZSNXSYDQO-NEEWWZBLSA-N 1 0 206.202 -3.797 10 30 BAEERO NC(N)=[NH+]N[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O ZINC000034378135 181323057 /nfs/dbraw/zinc/32/30/57/181323057.db2.gz KYWXFZSNXSYDQO-MGCNEYSASA-N 1 0 206.202 -3.797 10 30 BAEERO NC(N)=[NH+]N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000034378136 181322425 /nfs/dbraw/zinc/32/24/25/181322425.db2.gz KYWXFZSNXSYDQO-SKNVOMKLSA-N 1 0 206.202 -3.797 10 30 BAEERO [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000035307755 571752655 /nfs/dbraw/zinc/75/26/55/571752655.db2.gz WXOFKRKAHJQKLT-BQBZGAKWSA-N 1 0 249.336 -1.058 10 30 endogenous,in-man BAEERO C#CC(=O)N(CC(N)=O)C1CC[NH2+]CC1 ZINC000037470308 166108682 /nfs/dbraw/zinc/10/86/82/166108682.db2.gz DPFKEKLJHRHCAU-UHFFFAOYSA-N 1 0 209.249 -1.315 10 30 BAEERO C#CCN1CCN(C(=O)CNC(=O)C[NH3+])CC1 ZINC000037822835 188152934 /nfs/dbraw/zinc/15/29/34/188152934.db2.gz XEUCGDYQEUIJKK-UHFFFAOYSA-N 1 0 238.291 -2.161 10 30 BAEERO N#CCCN(CCC#N)C(=O)CNC(=O)C[NH3+] ZINC000037825580 188287801 /nfs/dbraw/zinc/28/78/01/188287801.db2.gz RJQNNGVPHRZAMK-UHFFFAOYSA-N 1 0 237.263 -1.283 10 30 BAEERO C#CCN(C(=O)C[NH3+])[C@@H]1CCS(=O)(=O)C1 ZINC000037825684 166151391 /nfs/dbraw/zinc/15/13/91/166151391.db2.gz PFCFGOUSMFUMEK-MRVPVSSYSA-N 1 0 230.289 -1.406 10 30 BAEERO C#CCN(C(=O)C[NH3+])[C@H]1CCS(=O)(=O)C1 ZINC000037825685 166152881 /nfs/dbraw/zinc/15/28/81/166152881.db2.gz PFCFGOUSMFUMEK-QMMMGPOBSA-N 1 0 230.289 -1.406 10 30 BAEERO C#CCN(C(=O)CC[NH3+])[C@@H]1CCS(=O)(=O)C1 ZINC000037825700 166152256 /nfs/dbraw/zinc/15/22/56/166152256.db2.gz PYIFNIJGBQHTKA-SECBINFHSA-N 1 0 244.316 -1.016 10 30 BAEERO C#CCN(C(=O)CC[NH3+])[C@H]1CCS(=O)(=O)C1 ZINC000037825701 166152920 /nfs/dbraw/zinc/15/29/20/166152920.db2.gz PYIFNIJGBQHTKA-VIFPVBQESA-N 1 0 244.316 -1.016 10 30 BAEERO C#CCN(C(=O)[C@@H](C)[NH3+])[C@@H]1CCS(=O)(=O)C1 ZINC000037825711 188152662 /nfs/dbraw/zinc/15/26/62/188152662.db2.gz UXXRKQFEURTDDG-RKDXNWHRSA-N 1 0 244.316 -1.018 10 30 BAEERO C#CCN(C(=O)[C@@H](C)[NH3+])[C@H]1CCS(=O)(=O)C1 ZINC000037825713 188153038 /nfs/dbraw/zinc/15/30/38/188153038.db2.gz UXXRKQFEURTDDG-BDAKNGLRSA-N 1 0 244.316 -1.018 10 30 BAEERO C#CCN(C(=O)C[NH2+]C)[C@@H]1CCS(=O)(=O)C1 ZINC000037825730 166151311 /nfs/dbraw/zinc/15/13/11/166151311.db2.gz DCHZHGPIYKEKQS-SECBINFHSA-N 1 0 244.316 -1.145 10 30 BAEERO C#CCN(C(=O)C[NH2+]C)[C@H]1CCS(=O)(=O)C1 ZINC000037825731 166151959 /nfs/dbraw/zinc/15/19/59/166151959.db2.gz DCHZHGPIYKEKQS-VIFPVBQESA-N 1 0 244.316 -1.145 10 30 BAEERO C#CC(=O)N(C)CC(=O)N1CC[NH2+]CC1 ZINC000038031209 166108351 /nfs/dbraw/zinc/10/83/51/166108351.db2.gz LSJFKJXNEQPOAZ-UHFFFAOYSA-N 1 0 209.249 -1.490 10 30 BAEERO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000040439624 571761896 /nfs/dbraw/zinc/76/18/96/571761896.db2.gz QBGPXOGXCVKULO-BQBZGAKWSA-N 1 0 249.336 -1.058 10 30 endogenous,in-man BAEERO N#CCNS(=O)(=O)N1CC[NH2+]CC1 ZINC000040862276 181043405 /nfs/dbraw/zinc/04/34/05/181043405.db2.gz NUBDAXCDGDOWRO-UHFFFAOYSA-N 1 0 204.255 -1.750 10 30 BAEERO N#CCNC(=O)C(=O)N[C@@H]1CC[N@@H+]2CCC[C@H]12 ZINC000049570167 181042224 /nfs/dbraw/zinc/04/22/24/181042224.db2.gz CWVPECJKRVEQHU-RKDXNWHRSA-N 1 0 236.275 -1.021 10 30 BAEERO N#CCNC(=O)C(=O)N[C@@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000049570168 181041906 /nfs/dbraw/zinc/04/19/06/181041906.db2.gz CWVPECJKRVEQHU-BDAKNGLRSA-N 1 0 236.275 -1.021 10 30 BAEERO N#CCNC(=O)C(=O)N[C@H]1CC[N@@H+]2CCC[C@H]12 ZINC000049570169 181042010 /nfs/dbraw/zinc/04/20/10/181042010.db2.gz CWVPECJKRVEQHU-DTWKUNHWSA-N 1 0 236.275 -1.021 10 30 BAEERO N#CCNC(=O)C(=O)N[C@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000049570170 181041774 /nfs/dbraw/zinc/04/17/74/181041774.db2.gz CWVPECJKRVEQHU-IUCAKERBSA-N 1 0 236.275 -1.021 10 30 BAEERO NC(=O)CNC(=O)c1cncc(C#CC[NH3+])c1 ZINC000049629269 181348279 /nfs/dbraw/zinc/34/82/79/181348279.db2.gz QVBGLUSTGZUGJV-UHFFFAOYSA-N 1 0 232.243 -1.393 10 30 BAEERO CNC(=O)CNC(=O)c1cncc(C#CC[NH3+])c1 ZINC000049629425 173276947 /nfs/dbraw/zinc/27/69/47/173276947.db2.gz RGZKROZNSRDQKO-UHFFFAOYSA-N 1 0 246.270 -1.132 10 30 BAEERO NC(=O)CCNC(=O)c1cncc(C#CC[NH3+])c1 ZINC000049629487 181348881 /nfs/dbraw/zinc/34/88/81/181348881.db2.gz PCHCDTUCNLWIPD-UHFFFAOYSA-N 1 0 246.270 -1.003 10 30 BAEERO C[C@@H](NC(=O)c1cncc(C#CC[NH3+])c1)C(N)=O ZINC000049629497 175852011 /nfs/dbraw/zinc/85/20/11/175852011.db2.gz YENVVSPWSGQEPM-MRVPVSSYSA-N 1 0 246.270 -1.005 10 30 BAEERO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-] ZINC000050026805 571764850 /nfs/dbraw/zinc/76/48/50/571764850.db2.gz QBGPXOGXCVKULO-NKWVEPMBSA-N 1 0 249.336 -1.058 10 30 endogenous,in-man BAEERO [NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000050027056 571766368 /nfs/dbraw/zinc/76/63/68/571766368.db2.gz WXOFKRKAHJQKLT-NKWVEPMBSA-N 1 0 249.336 -1.058 10 30 endogenous,in-man BAEERO [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000050027378 571767307 /nfs/dbraw/zinc/76/73/07/571767307.db2.gz QBGPXOGXCVKULO-RQJHMYQMSA-N 1 0 249.336 -1.058 10 30 endogenous,in-man BAEERO [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027386 571767463 /nfs/dbraw/zinc/76/74/63/571767463.db2.gz QBGPXOGXCVKULO-RNFRBKRXSA-N 1 0 249.336 -1.058 10 30 endogenous,in-man BAEERO [NH3+]CCCC[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000050027491 571767455 /nfs/dbraw/zinc/76/74/55/571767455.db2.gz WXOFKRKAHJQKLT-RQJHMYQMSA-N 1 0 249.336 -1.058 10 30 endogenous,in-man BAEERO [NH3+]CCCC[C@@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000050027532 571768320 /nfs/dbraw/zinc/76/83/20/571768320.db2.gz WXOFKRKAHJQKLT-RNFRBKRXSA-N 1 0 249.336 -1.058 10 30 endogenous,in-man BAEERO N/C(NC1CCS(=O)(=O)CC1)=[NH+]\O ZINC000052833802 353109163 /nfs/dbraw/zinc/10/91/63/353109163.db2.gz KLGPYELQBWJGDP-UHFFFAOYSA-N 1 0 207.255 -1.143 10 30 BAEERO CN(/C(N)=[NH+]/O)[C@@H]1CCS(=O)(=O)C1 ZINC000052833829 353109083 /nfs/dbraw/zinc/10/90/83/353109083.db2.gz GOAMETBYFAHQCD-RXMQYKEDSA-N 1 0 207.255 -1.191 10 30 BAEERO CN(/C(N)=[NH+]/O)[C@H]1CCS(=O)(=O)C1 ZINC000052833831 353109110 /nfs/dbraw/zinc/10/91/10/353109110.db2.gz GOAMETBYFAHQCD-YFKPBYRVSA-N 1 0 207.255 -1.191 10 30 BAEERO N/C(NC[C@@H]1CCS(=O)(=O)C1)=[NH+]\O ZINC000052833880 353109051 /nfs/dbraw/zinc/10/90/51/353109051.db2.gz VXKZIXSMUXIUKO-YFKPBYRVSA-N 1 0 207.255 -1.285 10 30 BAEERO N/C(NC[C@H]1CCS(=O)(=O)C1)=[NH+]\O ZINC000052833881 353108957 /nfs/dbraw/zinc/10/89/57/353108957.db2.gz VXKZIXSMUXIUKO-RXMQYKEDSA-N 1 0 207.255 -1.285 10 30 BAEERO C#CC[NH2+]CCN1CCS(=O)(=O)CC1 ZINC000053383686 166188142 /nfs/dbraw/zinc/18/81/42/166188142.db2.gz RDWRIJXJPWGHTM-UHFFFAOYSA-N 1 0 216.306 -1.060 10 30 BAEERO CN1C(=O)[C@@H]([N+](C)(C)C)[C@@H](O)N(C)C1=O ZINC000059369300 717131454 /nfs/dbraw/zinc/13/14/54/717131454.db2.gz QDWOTADCWDUDDS-NKWVEPMBSA-N 1 0 216.261 -1.097 10 30 BAEERO CN1C(=O)[C@@H]([N+](C)(C)C)[C@H](O)N(C)C1=O ZINC000059369301 717131566 /nfs/dbraw/zinc/13/15/66/717131566.db2.gz QDWOTADCWDUDDS-BQBZGAKWSA-N 1 0 216.261 -1.097 10 30 BAEERO CN1C(=O)[C@H]([N+](C)(C)C)[C@@H](O)N(C)C1=O ZINC000059369302 717131464 /nfs/dbraw/zinc/13/14/64/717131464.db2.gz QDWOTADCWDUDDS-RNFRBKRXSA-N 1 0 216.261 -1.097 10 30 BAEERO CN1C(=O)[C@H]([N+](C)(C)C)[C@H](O)N(C)C1=O ZINC000059369303 717131430 /nfs/dbraw/zinc/13/14/30/717131430.db2.gz QDWOTADCWDUDDS-RQJHMYQMSA-N 1 0 216.261 -1.097 10 30 BAEERO NC(N)=[NH+]N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000059607045 181322374 /nfs/dbraw/zinc/32/23/74/181322374.db2.gz BCKSPBMWSPEQET-QBFJYBIGSA-N 1 0 236.228 -4.436 10 30 BAEERO NC(N)=[NH+]N[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000059607047 181323205 /nfs/dbraw/zinc/32/32/05/181323205.db2.gz BCKSPBMWSPEQET-GKFJPSPNSA-N 1 0 236.228 -4.436 10 30 BAEERO NC(N)=[NH+]N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000059607048 181323432 /nfs/dbraw/zinc/32/34/32/181323432.db2.gz BCKSPBMWSPEQET-RWOPYEJCSA-N 1 0 236.228 -4.436 10 30 BAEERO NC(N)=[NH+]N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000059607050 181323000 /nfs/dbraw/zinc/32/30/00/181323000.db2.gz BCKSPBMWSPEQET-BYIBVSMXSA-N 1 0 236.228 -4.436 10 30 BAEERO COCC[N@H+](C)CCNC(=O)C(=O)NCC#N ZINC000061380914 174275913 /nfs/dbraw/zinc/27/59/13/174275913.db2.gz OVWYOXJAVBQDNX-UHFFFAOYSA-N 1 0 242.279 -1.679 10 30 BAEERO C#CC[NH2+]CCn1ccn(C)c(=O)c1=O ZINC000061797391 166188062 /nfs/dbraw/zinc/18/80/62/166188062.db2.gz QAMQVCVOCAHPIZ-UHFFFAOYSA-N 1 0 207.233 -1.230 10 30 BAEERO N#Cc1ncn(CC(=O)N2CC[NH2+]CC2)n1 ZINC000061842217 181175829 /nfs/dbraw/zinc/17/58/29/181175829.db2.gz XSGWRDPCPJHUKY-UHFFFAOYSA-N 1 0 220.236 -1.418 10 30 BAEERO N#Cc1ncn(CC(=O)N2CCC[NH2+]CC2)n1 ZINC000061842220 181176150 /nfs/dbraw/zinc/17/61/50/181176150.db2.gz DWGCCDQWKPHBHF-UHFFFAOYSA-N 1 0 234.263 -1.028 10 30 BAEERO CNC(=O)CNC(=O)c1ccc(C#CC[NH3+])cn1 ZINC000061871893 173276561 /nfs/dbraw/zinc/27/65/61/173276561.db2.gz QRVWEOGWYRANGS-UHFFFAOYSA-N 1 0 246.270 -1.132 10 30 BAEERO N#C[C@H]1CCC[C@H]1NC(=O)CNC(=O)C[NH3+] ZINC000061890698 181069624 /nfs/dbraw/zinc/06/96/24/181069624.db2.gz HZVVSEYOKFVDRZ-HTQZYQBOSA-N 1 0 224.264 -1.130 10 30 BAEERO N#C[C@@H]1CCC[C@H]1NC(=O)CNC(=O)C[NH3+] ZINC000061890699 181060298 /nfs/dbraw/zinc/06/02/98/181060298.db2.gz HZVVSEYOKFVDRZ-JGVFFNPUSA-N 1 0 224.264 -1.130 10 30 BAEERO N#C[C@@H]1CCC[C@@H]1NC(=O)CNC(=O)C[NH3+] ZINC000061890701 181059474 /nfs/dbraw/zinc/05/94/74/181059474.db2.gz HZVVSEYOKFVDRZ-YUMQZZPRSA-N 1 0 224.264 -1.130 10 30 BAEERO N#CCNC(=O)Cn1nc2c(cc1=O)C[NH2+]CC2 ZINC000063169753 181042685 /nfs/dbraw/zinc/04/26/85/181042685.db2.gz YGUUGUUZFYOEKB-UHFFFAOYSA-N 1 0 247.258 -1.471 10 30 BAEERO C#CCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000069769330 373732808 /nfs/dbraw/zinc/73/28/08/373732808.db2.gz QFHBCXMTFXJODR-SFYZADRCSA-N 1 0 203.263 -1.243 10 30 BAEERO C#CCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000069769372 373732564 /nfs/dbraw/zinc/73/25/64/373732564.db2.gz QFHBCXMTFXJODR-YUMQZZPRSA-N 1 0 203.263 -1.243 10 30 BAEERO C#CCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000069769374 398227120 /nfs/dbraw/zinc/22/71/20/398227120.db2.gz QFHBCXMTFXJODR-HTQZYQBOSA-N 1 0 203.263 -1.243 10 30 BAEERO C#CCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000069769376 373732839 /nfs/dbraw/zinc/73/28/39/373732839.db2.gz QFHBCXMTFXJODR-JGVFFNPUSA-N 1 0 203.263 -1.243 10 30 BAEERO COCC[NH+]1CCN(C/C(N)=N/O)CC1 ZINC000070130970 174309004 /nfs/dbraw/zinc/30/90/04/174309004.db2.gz SNPYGVQOJQKCGT-UHFFFAOYSA-N 1 0 216.285 -1.003 10 30 BAEERO C#CCNC(=O)CN(C)CCN1CC[NH2+]CC1 ZINC000071150209 188220438 /nfs/dbraw/zinc/22/04/38/188220438.db2.gz DGNVMONEIHVXCV-UHFFFAOYSA-N 1 0 238.335 -1.427 10 30 BAEERO COCCN(CCC#N)C(=O)CNC(=O)C[NH3+] ZINC000071231725 174289173 /nfs/dbraw/zinc/28/91/73/174289173.db2.gz ZKVGAXUBVOZCDJ-UHFFFAOYSA-N 1 0 242.279 -1.550 10 30 BAEERO NC(=[NH2+])NC(=[NH2+])SCCS(=O)(=O)[O-] ZINC000077293201 181185458 /nfs/dbraw/zinc/18/54/58/181185458.db2.gz MFFQNMFIVBUMBX-UHFFFAOYSA-N 1 0 226.283 -1.184 10 30 in-vitro BAEERO C#CC[C@H]([NH3+])C(=O)NCCOCCO ZINC000083343357 166206143 /nfs/dbraw/zinc/20/61/43/166206143.db2.gz NJQTXOFDNMIBJN-QMMMGPOBSA-N 1 0 200.238 -1.538 10 30 BAEERO C#CC[C@H]([NH3+])C(=O)NCCN1CCOCC1 ZINC000083354013 166206334 /nfs/dbraw/zinc/20/63/34/166206334.db2.gz NLYOFVPUAASAOQ-JTQLQIEISA-N 1 0 225.292 -1.215 10 30 BAEERO C#CC[C@H]([NH3+])C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000083372906 166206735 /nfs/dbraw/zinc/20/67/35/166206735.db2.gz VOYOKDYXVGWOCG-IUCAKERBSA-N 1 0 244.316 -1.112 10 30 BAEERO C#CC[C@H]([NH3+])C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000083372907 166206777 /nfs/dbraw/zinc/20/67/77/166206777.db2.gz VOYOKDYXVGWOCG-BDAKNGLRSA-N 1 0 244.316 -1.112 10 30 BAEERO C=CCNC(=O)CN1CCN(CC[NH3+])CC1 ZINC000098125049 166365090 /nfs/dbraw/zinc/36/50/90/166365090.db2.gz ZXEQKNAMIVEGCB-UHFFFAOYSA-N 1 0 226.324 -1.135 10 30 BAEERO C#CC[C@H]([NH3+])C(=O)N1CCS(=O)CC1 ZINC000128595291 353291754 /nfs/dbraw/zinc/29/17/54/353291754.db2.gz JQWGMFWBCQQKSR-QMMMGPOBSA-N 1 0 214.290 -1.072 10 30 BAEERO C#CC[C@@H]([NH3+])C(=O)N1CCS(=O)CC1 ZINC000128595522 353301981 /nfs/dbraw/zinc/30/19/81/353301981.db2.gz JQWGMFWBCQQKSR-MRVPVSSYSA-N 1 0 214.290 -1.072 10 30 BAEERO CC1(C)CN(C(N)=[NH+]N)C[C@H](CO)O1 ZINC000158843553 345585333 /nfs/dbraw/zinc/58/53/33/345585333.db2.gz OKTYKAJFNZVPIE-ZCFIWIBFSA-N 1 0 202.258 -1.354 10 30 BAEERO CC1(C)CN(C(N)=[NH+]N)C[C@@H](CO)O1 ZINC000158843716 345585475 /nfs/dbraw/zinc/58/54/75/345585475.db2.gz OKTYKAJFNZVPIE-LURJTMIESA-N 1 0 202.258 -1.354 10 30 BAEERO C[C@]1(NC(N)=[NH+]N)CCS(=O)(=O)C1 ZINC000164591964 346611788 /nfs/dbraw/zinc/61/17/88/346611788.db2.gz WMLQCQMIOPVAGH-LURJTMIESA-N 1 0 206.271 -1.658 10 30 BAEERO C[C@@]1(NC(N)=[NH+]N)CCS(=O)(=O)C1 ZINC000164592090 346611530 /nfs/dbraw/zinc/61/15/30/346611530.db2.gz WMLQCQMIOPVAGH-ZCFIWIBFSA-N 1 0 206.271 -1.658 10 30 BAEERO CNC(N[C@@H]1CCS(=O)(=O)C1)=[NH+]N ZINC000164622925 346613520 /nfs/dbraw/zinc/61/35/20/346613520.db2.gz BRDGVSSFPYKRMJ-RXMQYKEDSA-N 1 0 206.271 -1.788 10 30 BAEERO CNC(N[C@H]1CCS(=O)(=O)C1)=[NH+]N ZINC000164623041 346613420 /nfs/dbraw/zinc/61/34/20/346613420.db2.gz BRDGVSSFPYKRMJ-YFKPBYRVSA-N 1 0 206.271 -1.788 10 30 BAEERO CNC(=[NH+]N)N1CCS(=O)(=O)CC1 ZINC000164649985 346614992 /nfs/dbraw/zinc/61/49/92/346614992.db2.gz VMNBYEGBCRNFAS-UHFFFAOYSA-N 1 0 206.271 -1.834 10 30 BAEERO CNC(N[C@@H](C)CS(C)(=O)=O)=[NH+]N ZINC000164726265 346620515 /nfs/dbraw/zinc/62/05/15/346620515.db2.gz DVRFKSOAOYDZBQ-YFKPBYRVSA-N 1 0 208.287 -1.542 10 30 BAEERO CNC(N[C@H](C)CS(C)(=O)=O)=[NH+]N ZINC000164726363 346620503 /nfs/dbraw/zinc/62/05/03/346620503.db2.gz DVRFKSOAOYDZBQ-RXMQYKEDSA-N 1 0 208.287 -1.542 10 30 BAEERO CNC(=[NH+]N)N1C[C@H](CO)OC[C@H]1C ZINC000164753000 346622765 /nfs/dbraw/zinc/62/27/65/346622765.db2.gz GVGCGMFTQTVWTI-RNFRBKRXSA-N 1 0 202.258 -1.483 10 30 BAEERO CNC(=[NH+]N)N1C[C@H](CO)OC[C@@H]1C ZINC000164753121 346622990 /nfs/dbraw/zinc/62/29/90/346622990.db2.gz GVGCGMFTQTVWTI-NKWVEPMBSA-N 1 0 202.258 -1.483 10 30 BAEERO CNC(NC1CCS(=O)CC1)=[NH+]N ZINC000164775866 346624987 /nfs/dbraw/zinc/62/49/87/346624987.db2.gz ROEBDIYDZWXILH-UHFFFAOYSA-N 1 0 204.299 -1.064 10 30 BAEERO CCNC(=[NH+]N)N1CCS(=O)CC1 ZINC000165171387 342879167 /nfs/dbraw/zinc/87/91/67/342879167.db2.gz WXIRWXUAICDYKB-UHFFFAOYSA-N 1 0 204.299 -1.110 10 30 BAEERO CCNC(=[NH+]N)N1CCO[C@H](CO)C1 ZINC000165546683 343691098 /nfs/dbraw/zinc/69/10/98/343691098.db2.gz PCORYHVEAZDCOI-ZETCQYMHSA-N 1 0 202.258 -1.481 10 30 BAEERO CCNC(=[NH+]N)N1CCO[C@@H](CO)C1 ZINC000165546802 343691384 /nfs/dbraw/zinc/69/13/84/343691384.db2.gz PCORYHVEAZDCOI-SSDOTTSWSA-N 1 0 202.258 -1.481 10 30 BAEERO [NH3+]C[C@]1([C@H](O)C=O)CCS(=O)(=O)C1 ZINC000167533365 346264736 /nfs/dbraw/zinc/26/47/36/346264736.db2.gz RAAJUZGBIHKFKL-RNFRBKRXSA-N 1 0 207.251 -1.690 10 30 BAEERO [NH3+]C[C@@]1([C@H](O)C=O)CCS(=O)(=O)C1 ZINC000167533481 346264725 /nfs/dbraw/zinc/26/47/25/346264725.db2.gz RAAJUZGBIHKFKL-RQJHMYQMSA-N 1 0 207.251 -1.690 10 30 BAEERO [NH3+]C[C@]1([C@@H](O)C=O)CCS(=O)(=O)C1 ZINC000167533577 346264616 /nfs/dbraw/zinc/26/46/16/346264616.db2.gz RAAJUZGBIHKFKL-NKWVEPMBSA-N 1 0 207.251 -1.690 10 30 BAEERO [NH3+]C[C@@]1([C@@H](O)C=O)CCS(=O)(=O)C1 ZINC000167533687 346264530 /nfs/dbraw/zinc/26/45/30/346264530.db2.gz RAAJUZGBIHKFKL-BQBZGAKWSA-N 1 0 207.251 -1.690 10 30 BAEERO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@H](O)C[C@@H]1CO ZINC000184737612 324177759 /nfs/dbraw/zinc/17/77/59/324177759.db2.gz ZBJGIYLJMBSBGI-IVZWLZJFSA-N 1 0 226.276 -1.448 10 30 BAEERO COC(COS(=O)(=O)ONC(N)=[NH2+])OC ZINC000211950885 385700871 /nfs/dbraw/zinc/70/08/71/385700871.db2.gz JUJMGTAADJXQAG-UHFFFAOYSA-N 1 0 243.241 -1.928 10 30 BAEERO C=C(C)[NH2+][C@H]1[C@@H](O)[C@@H](C)O[C@H](O)[C@@H]1O ZINC000221505429 350213504 /nfs/dbraw/zinc/21/35/04/350213504.db2.gz BZQFGDMOQWFULP-NXRLNHOXSA-N 1 0 203.238 -1.063 10 30 BAEERO C[C@@H]1CS(=O)(=O)CCN1C(N)=[NH+]N ZINC000228767999 372079279 /nfs/dbraw/zinc/07/92/79/372079279.db2.gz LSJVFHMSJSXORC-RXMQYKEDSA-N 1 0 206.271 -1.706 10 30 BAEERO C[C@H]1CS(=O)(=O)CCN1C(N)=[NH+]N ZINC000228768006 372078562 /nfs/dbraw/zinc/07/85/62/372078562.db2.gz LSJVFHMSJSXORC-YFKPBYRVSA-N 1 0 206.271 -1.706 10 30 BAEERO CNC(=[NH+]N)N1CCS(=O)(=O)C[C@@H]1C ZINC000228891509 350561138 /nfs/dbraw/zinc/56/11/38/350561138.db2.gz OYDLLGRQIXUIEO-LURJTMIESA-N 1 0 220.298 -1.446 10 30 BAEERO CNC(=[NH+]N)N1CCS(=O)(=O)C[C@H]1C ZINC000228891525 385905338 /nfs/dbraw/zinc/90/53/38/385905338.db2.gz OYDLLGRQIXUIEO-ZCFIWIBFSA-N 1 0 220.298 -1.446 10 30 BAEERO CNC(NCc1csc(=O)[nH]1)=[NH+]N ZINC000231720720 397918311 /nfs/dbraw/zinc/91/83/11/397918311.db2.gz UMEBEZRJTCPCIE-UHFFFAOYSA-N 1 0 201.255 -1.025 10 30 BAEERO N[NH+]=C(N)N1CCCS(=O)(=O)CC1 ZINC000236163454 346203792 /nfs/dbraw/zinc/20/37/92/346203792.db2.gz LPVVSMUXINTAKK-UHFFFAOYSA-N 1 0 206.271 -1.705 10 30 BAEERO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](O)C[C@@H]1CO ZINC000249378532 388718910 /nfs/dbraw/zinc/71/89/10/388718910.db2.gz ZBJGIYLJMBSBGI-AEJSXWLSSA-N 1 0 226.276 -1.448 10 30 BAEERO N#CCS(=O)(=O)N[C@@H]1[C@H]2C[NH2+]C[C@H]21 ZINC000250654011 362815581 /nfs/dbraw/zinc/81/55/81/362815581.db2.gz NIPITTSCUILEGU-ZMONIFLSSA-N 1 0 201.251 -1.353 10 30 BAEERO C[C@@H](C#N)S(=O)(=O)N1CCOC[C@H]1N ZINC000251071636 350889941 /nfs/dbraw/zinc/88/99/41/350889941.db2.gz YRXKBQXQXUVNDK-BQBZGAKWSA-N 1 0 219.266 -1.155 10 30 BAEERO NC(N)=[NH+]N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000255964005 135130866 /nfs/dbraw/zinc/13/08/66/135130866.db2.gz BCKSPBMWSPEQET-FDROIEKHSA-N 1 0 236.228 -4.436 10 30 BAEERO C=CCOCC(=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000261532336 135162975 /nfs/dbraw/zinc/16/29/75/135162975.db2.gz AGQPWPBWXHPTHK-BDAKNGLRSA-N 1 0 214.265 -1.115 10 30 BAEERO C=CCOCC(=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000261532337 135162460 /nfs/dbraw/zinc/16/24/60/135162460.db2.gz AGQPWPBWXHPTHK-DTWKUNHWSA-N 1 0 214.265 -1.115 10 30 BAEERO C=CCOCC(=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000261532338 135162739 /nfs/dbraw/zinc/16/27/39/135162739.db2.gz AGQPWPBWXHPTHK-IUCAKERBSA-N 1 0 214.265 -1.115 10 30 BAEERO C=CCOCC(=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000261532339 135151394 /nfs/dbraw/zinc/15/13/94/135151394.db2.gz AGQPWPBWXHPTHK-RKDXNWHRSA-N 1 0 214.265 -1.115 10 30 BAEERO CN(CCC#N)S(=O)(=O)N(C)C1C[NH2+]C1 ZINC000261557037 536299935 /nfs/dbraw/zinc/29/99/35/536299935.db2.gz WSQKHVBXNFECKX-UHFFFAOYSA-N 1 0 232.309 -1.020 10 30 BAEERO COC(=O)[C@@H](CNC(=[NH2+])N1CCOCC1)OC ZINC000262506550 135303061 /nfs/dbraw/zinc/30/30/61/135303061.db2.gz AJWJWMLJOQNPFN-MRVPVSSYSA-N 1 0 245.279 -1.179 10 30 BAEERO COC(=O)[C@H](CNC(=[NH2+])N1CCOCC1)OC ZINC000262506557 536645263 /nfs/dbraw/zinc/64/52/63/536645263.db2.gz AJWJWMLJOQNPFN-QMMMGPOBSA-N 1 0 245.279 -1.179 10 30 BAEERO CCS(=O)(=O)N1CC(CNC(=[NH2+])NC)C1 ZINC000262787090 535656686 /nfs/dbraw/zinc/65/66/86/535656686.db2.gz JVQKQZAMXVUBJX-UHFFFAOYSA-N 1 0 234.325 -1.198 10 30 BAEERO C[C@H]1[C@H](NC(N)=[NH+]N)CCS1(=O)=O ZINC000306460483 360058330 /nfs/dbraw/zinc/05/83/30/360058330.db2.gz DZAZTXVXBXUFLA-CRCLSJGQSA-N 1 0 206.271 -1.660 10 30 BAEERO C[C@@H]1[C@H](NC(N)=[NH+]N)CCS1(=O)=O ZINC000306460486 360057804 /nfs/dbraw/zinc/05/78/04/360057804.db2.gz DZAZTXVXBXUFLA-RFZPGFLSSA-N 1 0 206.271 -1.660 10 30 BAEERO C[C@@H]1[C@@H](NC(N)=[NH+]N)CCS1(=O)=O ZINC000306460489 360058308 /nfs/dbraw/zinc/05/83/08/360058308.db2.gz DZAZTXVXBXUFLA-UHNVWZDZSA-N 1 0 206.271 -1.660 10 30 BAEERO C[C@H]1[C@@H](NC(N)=[NH+]N)CCS1(=O)=O ZINC000306460493 353016560 /nfs/dbraw/zinc/01/65/60/353016560.db2.gz DZAZTXVXBXUFLA-WHFBIAKZSA-N 1 0 206.271 -1.660 10 30 BAEERO CNC(=[NH+]N)N1CCC[S@@](=O)CC1 ZINC000306466484 360074806 /nfs/dbraw/zinc/07/48/06/360074806.db2.gz GEJXJURORAFQLG-CYBMUJFWSA-N 1 0 204.299 -1.110 10 30 BAEERO CNC(=[NH+]N)N1CCC[S@](=O)CC1 ZINC000306466486 360075183 /nfs/dbraw/zinc/07/51/83/360075183.db2.gz GEJXJURORAFQLG-ZDUSSCGKSA-N 1 0 204.299 -1.110 10 30 BAEERO N[NH+]=C(N)NCCN1CCC(O)CC1 ZINC000306492632 360220262 /nfs/dbraw/zinc/22/02/62/360220262.db2.gz XTQRBIYAYAUDOP-UHFFFAOYSA-N 1 0 201.274 -1.779 10 30 BAEERO CN(CC#N)[C@@H]1CS(=O)(=O)C[C@H]1[NH3+] ZINC000306560896 372035552 /nfs/dbraw/zinc/03/55/52/372035552.db2.gz RWIVMGSCRDBYQM-RNFRBKRXSA-N 1 0 203.267 -1.434 10 30 BAEERO CNC(N[C@H]1CCS(=O)(=O)C1)=[NH+]C ZINC000306704060 350852055 /nfs/dbraw/zinc/85/20/55/350852055.db2.gz IXMHVHXOAIHERW-LURJTMIESA-N 1 0 205.283 -1.032 10 30 BAEERO CNC(N[C@@H]1CCS(=O)(=O)C1)=[NH+]C ZINC000306704062 350851925 /nfs/dbraw/zinc/85/19/25/350851925.db2.gz IXMHVHXOAIHERW-ZCFIWIBFSA-N 1 0 205.283 -1.032 10 30 BAEERO CCN(C(N)=[NH+]N)[C@H]1CCS(=O)(=O)C1 ZINC000307015549 351421594 /nfs/dbraw/zinc/42/15/94/351421594.db2.gz NUVQJAZENJNVMA-LURJTMIESA-N 1 0 220.298 -1.316 10 30 BAEERO CCN(C(N)=[NH+]N)[C@@H]1CCS(=O)(=O)C1 ZINC000307015550 351421585 /nfs/dbraw/zinc/42/15/85/351421585.db2.gz NUVQJAZENJNVMA-ZCFIWIBFSA-N 1 0 220.298 -1.316 10 30 BAEERO CN/C(=[NH+]/C)N1CCS(=O)(=O)CC1 ZINC000307355382 352323084 /nfs/dbraw/zinc/32/30/84/352323084.db2.gz YJKSDDOWOJTIRG-UHFFFAOYSA-N 1 0 205.283 -1.078 10 30 BAEERO N[NH+]=C(N)NCC(=O)N1CCOCC1 ZINC000307382763 352501739 /nfs/dbraw/zinc/50/17/39/352501739.db2.gz HWZBVQDJLABCPQ-UHFFFAOYSA-N 1 0 201.230 -2.377 10 30 BAEERO CCNC(NC1COCCOC1)=[NH+]N ZINC000307400300 352573321 /nfs/dbraw/zinc/57/33/21/352573321.db2.gz ZXRQBJZRQVKVAA-UHFFFAOYSA-N 1 0 202.258 -1.169 10 30 BAEERO CCNC(NC1CS(=O)(=O)C1)=[NH+]N ZINC000307542079 352645969 /nfs/dbraw/zinc/64/59/69/352645969.db2.gz YKEQJWUUNLLOCI-UHFFFAOYSA-N 1 0 206.271 -1.788 10 30 BAEERO C#CCNC(=O)CC[C@H]([NH3+])C(=O)NCC#C ZINC000584610771 358274209 /nfs/dbraw/zinc/27/42/09/358274209.db2.gz HQYZRKKPTJIKQC-VIFPVBQESA-N 1 0 221.260 -1.407 10 30 BAEERO C=C(C)C(=O)NCCNC(=O)[C@H](N)C[NH3+] ZINC000584646212 358331223 /nfs/dbraw/zinc/33/12/23/358331223.db2.gz QIWJRMSAQQFSDY-SSDOTTSWSA-N 1 0 214.269 -1.919 10 30 BAEERO C=C(C)C(=O)NCCNC(=O)[C@@H](N)C[NH3+] ZINC000584646213 358331206 /nfs/dbraw/zinc/33/12/06/358331206.db2.gz QIWJRMSAQQFSDY-ZETCQYMHSA-N 1 0 214.269 -1.919 10 30 BAEERO C=CCNC(=O)CNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643779513 384058254 /nfs/dbraw/zinc/05/82/54/384058254.db2.gz FFOAWDBMNVNLBF-SECBINFHSA-N 1 0 241.291 -1.359 10 30 BAEERO C=CCNC(=O)CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643779514 384059222 /nfs/dbraw/zinc/05/92/22/384059222.db2.gz FFOAWDBMNVNLBF-VIFPVBQESA-N 1 0 241.291 -1.359 10 30 BAEERO COCC#CC[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000671556220 487618753 /nfs/dbraw/zinc/61/87/53/487618753.db2.gz BAIUWYRALHWGHV-LLVKDONJSA-N 1 0 226.276 -1.052 10 30 BAEERO COCC#CC[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000671556221 487618836 /nfs/dbraw/zinc/61/88/36/487618836.db2.gz BAIUWYRALHWGHV-NSHDSACASA-N 1 0 226.276 -1.052 10 30 BAEERO N#CCNC(=O)C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258529 538076702 /nfs/dbraw/zinc/07/67/02/538076702.db2.gz RNIYZCWJTUSCJD-UHFFFAOYSA-N 1 0 248.246 -1.394 10 30 BAEERO CC#CC[C@@H]([NH3+])C(=O)N1CC[C@@H]1C(N)=O ZINC000757162012 586432493 /nfs/dbraw/zinc/43/24/93/586432493.db2.gz WLODJGRCQCCQJG-HTQZYQBOSA-N 1 0 209.249 -1.187 10 30 BAEERO CC#CC[C@H]([NH3+])C(=O)N1CC[C@@H]1C(N)=O ZINC000757162019 586431296 /nfs/dbraw/zinc/43/12/96/586431296.db2.gz WLODJGRCQCCQJG-JGVFFNPUSA-N 1 0 209.249 -1.187 10 30 BAEERO CC#CC[C@@H]([NH3+])C(=O)N1CC[C@H]1C(N)=O ZINC000757162022 586431485 /nfs/dbraw/zinc/43/14/85/586431485.db2.gz WLODJGRCQCCQJG-SFYZADRCSA-N 1 0 209.249 -1.187 10 30 BAEERO CC#CC[C@H]([NH3+])C(=O)N1CC[C@H]1C(N)=O ZINC000757162024 586431607 /nfs/dbraw/zinc/43/16/07/586431607.db2.gz WLODJGRCQCCQJG-YUMQZZPRSA-N 1 0 209.249 -1.187 10 30 BAEERO