smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#CC1(CCS(=O)(=O)F)CCNCC1 1775955256 LPZYCAZWOAIKNV-UHFFFAOYSA-N 220.269 0.569 70 50 BCIA O=C(Nc1cccnc1)N[C@H]1CCOC1 159430300 PNUABJGWWLDCSE-VIFPVBQESA-N 207.233 0.992 70 50 BCIA CC1=C(S(=O)(=O)Cl)CS(=O)(=O)C1 100008203 NLGRNCWNXPERJG-UHFFFAOYSA-N 230.694 0.257 70 50 BCIA CN(Cc1nnc2ccccn12)S(=O)(=O)F 1875373609 HYZHHHVGQKXELZ-UHFFFAOYSA-N 244.251 0.375 70 50 BCIA O=S(=O)(F)N1CCN(c2cccnc2)CC1 1875373656 JURZFHWTOZACBN-UHFFFAOYSA-N 245.279 0.418 70 50 BCIA Cn1ccnc1CCNC(=O)c1ccc(O)cn1 218657052 RQHXHZIGNQEFPW-UHFFFAOYSA-N 246.270 0.493 70 50 BCIA COc1ccc(CC(=O)O)cc1S(=O)(=O)F 675063267 PPXALFLRZRKUQY-UHFFFAOYSA-N 248.231 0.981 70 50 BCIA COC(=O)c1cc2n(n1)C[C@@H](C)OC2=O 216702354 DRFLPLUTCOEPJR-RXMQYKEDSA-N 210.189 0.229 70 50 BCIA CCOC(=O)CCS(=O)(=O)Cl 100075710 JIQDEHYHHKZBRI-UHFFFAOYSA-N 200.643 0.508 70 50 BCIA in-vitro COC(=O)c1cc2n(n1)C[C@H](C)OC2=O 216702396 DRFLPLUTCOEPJR-YFKPBYRVSA-N 210.189 0.229 70 50 BCIA COC(=O)c1ccc(C(N)=O)cc1OC 217655641 GXXOWHAUABVVRT-UHFFFAOYSA-N 209.201 0.581 70 50 BCIA COC1CCN(S(=O)(=O)Cl)CC1 100153272 QQHWNEIDFLVBBS-UHFFFAOYSA-N 213.686 0.581 70 50 BCIA in-vitro CN(C)Cc1cccc(C(=O)N2CC[C@@H](N)C2)c1 160230033 DCQGXFSBCGURKL-CYBMUJFWSA-N 247.342 0.921 70 50 BCIA CN(Cc1nn(C)cc1Cl)S(=O)(=O)F 1875374807 FSIQYLWUOYOKDJ-UHFFFAOYSA-N 241.675 0.720 70 50 BCIA CO[C@H](CS(=O)(=O)Cl)[C@H]1CCOC1 258960188 TTYDJVKXCAIWSX-NKWVEPMBSA-N 228.697 0.607 70 50 BCIA CCOC(=O)[C@H]1CCCN1S(=O)(=O)Cl 100404224 WCUNTJWGGDSJPD-ZCFIWIBFSA-N 241.696 0.498 70 50 BCIA CC(C)(C)OC(=O)NCCn1ccnn1 159649956 WHOPCXLAOJFJIU-UHFFFAOYSA-N 212.253 0.803 70 50 BCIA C[C@@H]1C[C@H]1C(=O)NCCCS(=O)(=O)F 1615056127 GCWIYTMKPKTZQQ-RNFRBKRXSA-N 223.269 0.448 70 50 BCIA CO[C@H](CS(=O)(=O)Cl)[C@@H]1CCCOC1 257821667 AYFSMFLYANTEBC-HTQZYQBOSA-N 242.724 0.997 70 50 BCIA C[C@@H](Oc1cccnc1)C(=O)N1CCC[C@@H]1CN 160329682 ZEUOUBSUFMRQFI-GHMZBOCLSA-N 249.314 0.799 70 50 BCIA COc1ccnc(N[C@@H]2COCC[C@H]2O)n1 217214965 XWMYSYCIXBZORL-HTQZYQBOSA-N 225.248 0.047 70 50 BCIA C[C@H]1CN(S(=O)(=O)Cl)C[C@H](C)O1 100095197 IOHUKINMPIUAFU-WDSKDSINSA-N 213.686 0.579 70 50 BCIA in-vitro OCCN(Cc1ccccc1)C[C@@H]1[C@H]2CNC[C@H]21 217070888 IPTVCWQIRZJKNZ-FICVDOATSA-N 246.354 0.946 70 50 BCIA Cc1c[nH]c([C@H](C)NC(=O)c2cnc(O)cn2)n1 218305297 CAIRUSURUHPRLM-ZETCQYMHSA-N 247.258 0.705 70 50 BCIA C/C=C/CC(=O)N1CCn2nc(CO)cc2C1 217696695 YQYSNKFYEVTABE-NSCUHMNNSA-N 235.287 0.684 70 50 BCIA CC(C)Cc1cc(C(=O)N2CC[C@@H](N)C2)[nH]n1 160227011 XWKAKYLHWGEOQC-SECBINFHSA-N 236.319 0.781 70 50 BCIA O=C1NCc2cc(OS(=O)(=O)F)ccc2O1 1875374395 NXKWXJWIISUBHL-UHFFFAOYSA-N 247.203 0.882 70 50 BCIA O=S(=O)(F)c1ccc(-n2ccnn2)cc1 1775955650 OBUFIAXYRJDNFB-UHFFFAOYSA-N 227.220 0.926 70 50 BCIA COC(=O)c1cc(S(=O)(=O)F)ccc1O 253388061 AZJGDYOQCBVOGQ-UHFFFAOYSA-N 234.204 0.837 70 50 BCIA Cc1nn(C)c(C)c1S(=O)(=O)Cl 95707687 QLSAMUCENQZGHN-UHFFFAOYSA-N 208.670 0.964 70 50 BCIA in-vitro O=S(=O)(F)c1cn2c(n1)CCCC2 675065273 FFWNRIHDVIZJGI-UHFFFAOYSA-N 204.226 0.878 70 50 BCIA O=S(=O)(Cl)c1cnn2cccnc12 205362056 VXCMOFRNEHXSSS-UHFFFAOYSA-N 217.637 0.657 70 50 BCIA CC(C)c1cc(=O)n(CCS(=O)(=O)F)cn1 883953991 UTKPOVJCLJPRJT-UHFFFAOYSA-N 248.279 0.666 70 50 BCIA O=S(=O)(Cl)c1cnc2n1CCC2 100032012 INKHDZOCLLUBLW-UHFFFAOYSA-N 206.654 0.757 70 50 BCIA in-vitro O=[N+]([O-])c1cccnc1S(=O)(=O)F 390822129 HTACLUZSYMJXFN-UHFFFAOYSA-N 206.154 0.648 70 50 BCIA CC1(CNS(=O)(=O)C2CC2)CCNCC1 159996645 DDMALKHEUYZMBC-UHFFFAOYSA-N 232.349 0.458 70 50 BCIA CC(=O)N1CCC(CS(=O)(=O)Cl)CC1 100596395 TVZIXXBSPCHQHQ-UHFFFAOYSA-N 239.724 0.814 70 50 BCIA in-vitro Cc1nc(CN(C)S(=O)(=O)F)co1 1875373880 SLMQLYLZWGCLGC-UHFFFAOYSA-N 208.214 0.629 70 50 BCIA O=S(=O)(F)c1cnn([C@H]2CCOC2)c1 675065361 CQKDETLRISOMJZ-LURJTMIESA-N 220.225 0.503 70 50 BCIA O=S(=O)(F)Oc1cccc(-n2nccn2)c1 1875390099 YBWQTRKPFOSLFB-UHFFFAOYSA-N 243.219 0.860 70 50 BCIA CN1N=C(Br)c2ccsc2B1O 169872791 VALLISBDTDIAOD-UHFFFAOYSA-N 244.910 0.438 70 50 BCIA Cn1nc2c(c1S(=O)(=O)F)COCC2 1772798454 LSZRDMNMDYRCLV-UHFFFAOYSA-N 220.225 0.151 70 50 BCIA COC(=O)c1nn(C)cc1[B-](F)(F)F 208326773 FCXNYAOKBGMTTO-UHFFFAOYSA-N 206.940 0.261 70 50 BCIA C[C@H]1C[C@@H]1C(=O)NCCCS(=O)(=O)F 1615056123 GCWIYTMKPKTZQQ-BQBZGAKWSA-N 223.269 0.448 70 50 BCIA CS(=O)(=O)c1cccc(S(=O)(=O)F)c1 238852811 HFKVESDSPWZOCO-UHFFFAOYSA-N 238.261 0.748 70 50 BCIA CC1(C(=O)NS(=O)(=O)c2cccnc2)CC1 161124775 NMVBDJRKJASIKT-UHFFFAOYSA-N 240.284 0.687 70 50 BCIA O=C1Nc2cccc(S(=O)(=O)Cl)c2C1=O 308614861 HNFVAANFOVWOPQ-UHFFFAOYSA-N 245.643 0.749 70 50 BCIA COC(=O)c1cc(S(=O)(=O)F)cn1C 675063215 NRWAPYZICHFHET-UHFFFAOYSA-N 221.209 0.470 70 50 BCIA COC(=O)c1cccc(S(=O)(=O)F)n1 675050550 XUFYKHRMTXWMST-UHFFFAOYSA-N 219.193 0.526 70 50 BCIA COCC(=O)Nc1ccc(S(=O)(=O)F)cc1 185103781 TWSANOMGZFWCGA-UHFFFAOYSA-N 247.247 0.930 70 50 BCIA O=S(=O)(F)c1cccc(-n2cnnn2)c1 675062772 ALFGISCTGXSDST-UHFFFAOYSA-N 228.208 0.321 70 50 BCIA O=S(=O)(F)CCO[C@@H]1CC1(F)F 675065375 CVXWSSQHXAJOFQ-SCSAIBSYSA-N 204.169 0.710 70 50 BCIA CN(Cc1noc(C2CC2)n1)S(=O)(=O)F 1875365409 NNFWFLMLORHKKK-UHFFFAOYSA-N 235.240 0.593 70 50 BCIA CC(C)[C@@H](NC(=O)c1cnc[nH]1)c1ncnn1C 218468771 ILGJZXFOCOOKCK-SECBINFHSA-N 248.290 0.665 70 50 BCIA CO[C@@H](CS(=O)(=O)Cl)[C@H]1CCOC1 258960184 TTYDJVKXCAIWSX-BQBZGAKWSA-N 228.697 0.607 70 50 BCIA O=C1COc2ccc(S(=O)(=O)Cl)cc2N1 100004480 CGTCULUUVYBAPX-UHFFFAOYSA-N 247.659 0.945 70 50 BCIA in-vitro CC1=CS(=O)(=O)C[C@@H]1S(=O)(=O)Cl 100008192 VZBHRKUDEXFDPM-YFKPBYRVSA-N 230.694 0.256 70 50 BCIA in-vitro Nc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)[C@@H]3O)cn1 217472650 JIFLHNHOTODFPF-IAZYJMLFSA-N 247.298 0.507 70 50 BCIA Cc1cc(OS(=O)(=O)F)ccc1C(N)=O 1875374201 FFMZNKDYSNMZCB-UHFFFAOYSA-N 233.220 0.687 70 50 BCIA Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1cccnc1 218155014 HMYLLSTYOSFXFM-VIFPVBQESA-N 246.270 0.414 70 50 BCIA C#CCN(Cc1cccnc1)S(=O)(=O)F 1875373417 AHHPMSQBQMQZRF-UHFFFAOYSA-N 228.248 0.731 70 50 BCIA C[C@@H]1CN(c2cc(C3CC(N)C3)ncn2)CCN1 218772686 SILZZMZQFGHMON-KPPDAEKUSA-N 247.346 0.479 70 50 BCIA COC(=O)c1ncn(C)c1Br 216687015 GRRFNSRETLLTBQ-UHFFFAOYSA-N 219.038 0.969 70 50 BCIA O=S(=O)(Cl)CC[C@@H]1CCS(=O)(=O)C1 100294477 RZKLKQRKAJQACM-LURJTMIESA-N 246.737 0.380 70 50 BCIA CC(C)(CS(=O)(=O)Cl)S(C)(=O)=O 156228644 KVWTUQXTMNLYKZ-UHFFFAOYSA-N 234.726 0.378 70 50 BCIA COC(=O)c1c(OC)cc(=O)n2c1CCCC2 216697636 XMIKMBRKZMZHSN-UHFFFAOYSA-N 237.255 0.980 70 50 BCIA COCCn1cc(S(=O)(=O)Cl)cn1 100458290 DQABRQGINUJMAQ-UHFFFAOYSA-N 224.669 0.457 70 50 BCIA in-vitro O=c1c2c(ncn1CCS(=O)(=O)F)CCC2 883953719 ICKDVQQFJDLIDY-UHFFFAOYSA-N 246.263 0.031 70 50 BCIA Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1ccco1 218259087 JEQHABOHMIAOTP-SSDOTTSWSA-N 235.243 0.612 70 50 BCIA O=S(=O)(F)N1Cc2ccncc2C1 1875375305 YJVQSIPFCBTZSO-UHFFFAOYSA-N 202.210 0.612 70 50 BCIA CN(Cc1ccccn1)S(=O)(=O)F 1875365412 RXFWNNYQIHHNGX-UHFFFAOYSA-N 204.226 0.728 70 50 BCIA CC(=O)N1CCC(S(=O)(=O)Cl)CC1 100596403 HACWCCZWXGOJJD-UHFFFAOYSA-N 225.697 0.566 70 50 BCIA in-vitro CCn1ncc(CN(C)S(=O)(=O)F)c1C 1875373962 WHMLWKWASLJHDW-UHFFFAOYSA-N 235.284 0.858 70 50 BCIA NC(=O)COc1ccc(S(=O)(=O)Cl)cc1 59681505 SQBPPZBVDLIFHL-UHFFFAOYSA-N 249.675 0.478 70 50 BCIA O=[N+]([O-])c1ccc(S(=O)(=O)F)nc1 307193659 GXWNJMBPQPRXEJ-UHFFFAOYSA-N 206.154 0.648 70 50 BCIA F[B-](F)(F)COCCN1CCOCC1 198026145 XMOALKAEMAFYSR-UHFFFAOYSA-N 212.000 0.722 70 50 BCIA in-vitro COc1ccc(S(=O)(=O)F)cc1C(N)=O 253388082 BCFQDFQQGFIPJR-UHFFFAOYSA-N 233.220 0.452 70 50 BCIA COc1cc(N)ccc1S(=O)(=O)F 238380565 YOZUWQKELKKVRD-UHFFFAOYSA-N 205.210 0.936 70 50 BCIA O=S(=O)(Cl)N1CCC(F)CC1 100552851 OMHYQGAUXRGHBN-UHFFFAOYSA-N 201.650 0.904 70 50 BCIA O=S(=O)(Cl)c1cnn([C@H]2CCOC2)c1 100459324 OVUMLXDIGACVNZ-LURJTMIESA-N 236.680 0.772 70 50 BCIA in-vitro O=C1NCCc2cc(OS(=O)(=O)F)ccc21 1875374510 ULAJOOFMFXYRFG-UHFFFAOYSA-N 245.231 0.566 70 50 BCIA O=C1NCc2ccc(OS(=O)(=O)F)cc2O1 1875374444 QTCONMXWUSDZOP-UHFFFAOYSA-N 247.203 0.882 70 50 BCIA Cc1c[nH]c([C@@H](C)NC(=O)c2cnc(O)cn2)n1 218305240 CAIRUSURUHPRLM-SSDOTTSWSA-N 247.258 0.705 70 50 BCIA COC(=O)c1cc(S(=O)(=O)F)ccn1 725378608 PAPXUAMKCVSOGA-UHFFFAOYSA-N 219.193 0.526 70 50 BCIA CCC[C@@H](N)C(=O)N(C)CCSC 159596062 LUNBLFCMULICNQ-MRVPVSSYSA-N 204.339 0.935 70 50 BCIA COC(=O)c1ccc(S(=O)(=O)F)nc1C 1857781961 AGUAFUZTUYFMNY-UHFFFAOYSA-N 233.220 0.835 70 50 BCIA O=C1NCc2c(cccc2OS(=O)(=O)F)O1 1875374496 TUPOTQNFDUDNCV-UHFFFAOYSA-N 247.203 0.882 70 50 BCIA CO[C@@H](CS(=O)(=O)Cl)[C@H]1CCCOC1 257821673 AYFSMFLYANTEBC-YUMQZZPRSA-N 242.724 0.997 70 50 BCIA CCc1nccn1CC(=O)N[C@H]1C[C@@H]2OCC[C@H]12 218700373 TWBQNTNFWVLFFF-VWYCJHECSA-N 249.314 0.739 70 50 BCIA Cc1nnsc1CNC(=O)c1cc(N)[nH]n1 218007047 AGPHVDNQEUOXLI-UHFFFAOYSA-N 238.276 0.082 70 50 BCIA CCOC(=O)c1cc2n(n1)C[C@H](C)NC2=O 216707337 IRIMXTRTQZAZPY-LURJTMIESA-N 223.232 0.192 70 50 BCIA C#Cc1cc(OS(=O)(=O)F)cc(C(=O)O)c1 1857780242 WNUKEUXSLDWIDQ-UHFFFAOYSA-N 244.199 0.959 70 50 BCIA O=S(=O)(F)c1cccc2nonc12 675063395 FEAKPGMQJRWGHR-UHFFFAOYSA-N 202.166 0.881 70 50 BCIA O=C1NCc2cccc(OS(=O)(=O)F)c21 1875374169 DGGNOJLTXJWJJB-UHFFFAOYSA-N 231.204 0.523 70 50 BCIA O=S(=O)(F)Oc1cccc(-n2cncn2)c1 1875374238 GPVQIBVWEUUQGP-UHFFFAOYSA-N 243.219 0.860 70 50 BCIA O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1ccncc1O 217659870 IWNDHOVDSMLVMK-ZOFUNIGCSA-N 234.255 0.694 70 50 BCIA C[C@@H](Cn1cncn1)NC(=O)C(=O)c1ccco1 217828955 WRLLUEYPWZTCRF-QMMMGPOBSA-N 248.242 0.259 70 50 BCIA Cc1c[nH]c(CN(C)C(=O)c2cc(N)ccn2)n1 217405152 XYHXNBXDTONPTF-UHFFFAOYSA-N 245.286 0.968 70 50 BCIA O=C1Nc2cc(OS(=O)(=O)F)ccc2C1=O 1875374537 VUIMTTBPCXDTIK-UHFFFAOYSA-N 245.187 0.415 70 50 BCIA O=S(=O)(F)Oc1ccc(-n2cncn2)cc1 1875374333 KRYNOVFBYIGRKV-UHFFFAOYSA-N 243.219 0.860 70 50 BCIA Cc1cc(=O)cc(C(=O)NCc2nnc(C)o2)o1 217876465 IUDXNKFGYXJYRO-UHFFFAOYSA-N 249.226 0.570 70 50 BCIA O=C(Cc1cnccn1)N[C@@H]1C[C@@H]2OCC[C@@H]21 217951721 VJJWJSYILUUIJL-MXWKQRLJSA-N 233.271 0.313 70 50 BCIA NCc1ccc(CS(=O)(=O)F)cc1 757552426 DTIIAQSKOISLCM-UHFFFAOYSA-N 203.238 0.945 70 50 BCIA Cc1nonc1CC(=O)N1CCc2n[nH]cc2C1 217652098 YIDUCZLWTMDKQB-UHFFFAOYSA-N 247.258 0.229 70 50 BCIA COC(=O)c1ncc(S(=O)(=O)F)cc1C 1775954801 KQTOBHQWKCPNDY-UHFFFAOYSA-N 233.220 0.835 70 50 BCIA O=S(=O)(F)CCn1nnc2ccccc21 97950122 TXLZCFAYJDGTAC-UHFFFAOYSA-N 229.236 0.731 70 50 BCIA O=C(CCC(F)(F)F)N[C@@H]1CCOC[C@H]1O 218359921 CRNFRGWFXJFPPF-RNFRBKRXSA-N 241.209 0.595 70 50 BCIA CN1Cc2ccc(OS(=O)(=O)F)cc2C1=O 1875374278 IEDRXVYMBIPEDC-UHFFFAOYSA-N 245.231 0.865 70 50 BCIA NC(=O)COc1ccc(S(=O)(=O)F)cc1 675065100 ZPSLRTJUBYOYRV-UHFFFAOYSA-N 233.220 0.209 70 50 BCIA Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccncc1 218135853 PLHQCNOFBWOCRE-VIFPVBQESA-N 246.270 0.414 70 50 BCIA CNC[C@@H]1CCCN1C(=O)Cc1cnn(C)c1 161168857 HSVXNADPCSVYDM-NSHDSACASA-N 236.319 0.173 70 50 BCIA CCOC(=O)C1CCN(S(=O)(=O)F)CC1 238854286 NIFRAQGRCBMVSQ-UHFFFAOYSA-N 239.268 0.476 70 50 BCIA COC[C@@H]1CCCN1S(=O)(=O)Cl 100293480 ZLZQXGXZMQYGDJ-LURJTMIESA-N 213.686 0.581 70 50 BCIA in-vitro Cc1[nH]c(=O)sc1S(=O)(=O)Cl 100564587 LLNWGTDCTNJIGU-UHFFFAOYSA-N 213.667 0.672 70 50 BCIA in-vitro NC(=O)c1ccc(S(=O)(=O)F)cc1 199819409 AJKLLTHMUCSOQL-UHFFFAOYSA-N 203.194 0.444 70 50 BCIA Cn1nnc2cc(S(=O)(=O)F)ccc21 306658158 NOJIQKJUCJIGKW-UHFFFAOYSA-N 215.209 0.627 70 50 BCIA CNC[C@H]1CCCN1C(=O)Cc1cnn(C)c1 161168957 HSVXNADPCSVYDM-LLVKDONJSA-N 236.319 0.173 70 50 BCIA O=S(=O)(Cl)CC[C@H]1COCCO1 257631752 VGHNTASRZCVPIN-LURJTMIESA-N 214.670 0.361 70 50 BCIA COc1cc(N)ccc1OS(=O)(=O)F 1875390096 XAKILTGKEXUMMS-UHFFFAOYSA-N 221.209 0.871 70 50 BCIA O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1cc(CO)ccn1 217769283 ADHWVNCKLQROGM-FOGDFJRCSA-N 248.282 0.481 70 50 BCIA Cc1ccccc1[C@@H](O)CNC(=O)[C@@H](C)N 159842597 JXBQNQCUJZZWQH-KOLCDFICSA-N 222.288 0.492 70 50 BCIA Cn1c(=O)n(C)c2cc(S(=O)(=O)F)ccc21 675063342 QRXMGPVROOEBLA-UHFFFAOYSA-N 244.247 0.535 70 50 BCIA O=S(=O)(Cl)CCBr 100094348 FPJOBRDFPQKHLI-UHFFFAOYSA-N 207.476 0.950 70 50 BCIA in-vitro N#Cc1ccc(S(=O)(=O)Cl)cn1 77286147 PIOYFAYYJPORLD-UHFFFAOYSA-N 202.622 0.881 70 50 BCIA in-vitro COC[C@H]1CCCN1S(=O)(=O)Cl 100293483 ZLZQXGXZMQYGDJ-ZCFIWIBFSA-N 213.686 0.581 70 50 BCIA in-vitro O=C1COc2cc(OS(=O)(=O)F)ccc2N1 1875374284 IPVFPFMXANRPLM-UHFFFAOYSA-N 247.203 0.611 70 50 BCIA O=S(=O)(F)Oc1ccc(-n2cnnn2)cc1 1875375646 HQVCALQCTAZKIA-UHFFFAOYSA-N 244.207 0.255 70 50 BCIA Cc1cc(N)n(CC(=O)N(C)Cc2cc[nH]n2)n1 217402909 AWOPNZVYUVBDTI-UHFFFAOYSA-N 248.290 0.155 70 50 BCIA NC(=O)c1cccc(S(=O)(=O)Cl)c1 100577202 WXJXARCKFQHXST-UHFFFAOYSA-N 219.649 0.713 70 50 BCIA O=S(=O)(F)c1cnn(C2CCOCC2)c1 675066026 UOEBNDJKFPZVIT-UHFFFAOYSA-N 234.252 0.893 70 50 BCIA O=C1NCCc2ccc(S(=O)(=O)F)cc21 675062960 DYKISLRSBLCAAK-UHFFFAOYSA-N 229.232 0.631 70 50 BCIA Cc1cc(C(=O)N2CC(n3ccnn3)C2)no1 217712506 FEXNUZXPPPQMSE-UHFFFAOYSA-N 233.231 0.272 70 50 BCIA O=S(=O)(F)Oc1ccc(-n2ccnn2)cc1 1875374376 MSGZEFKNDPTGFY-UHFFFAOYSA-N 243.219 0.860 70 50 BCIA CN1N=C(Br)c2ccccc2B1O 169872801 YUJLKKVFBHJJSD-UHFFFAOYSA-N 238.881 0.376 70 50 BCIA CC(C)(CCO)NC(=O)[C@@H]1CCCO1 160781609 GQCMKDQYGVHSBS-QMMMGPOBSA-N 201.266 0.443 70 50 BCIA O=S(=O)(F)c1ccc2nc(O)[nH]c2c1 675065461 HOXGCGPCGUEMFZ-UHFFFAOYSA-N 216.193 0.927 70 50 BCIA O=S(=O)(F)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1O[C@@H]12 253388078 BBIQMHSUCCLZFZ-PVFLNQBWSA-N 206.238 0.852 70 50 BCIA CNC(=O)c1cccc(S(=O)(=O)Cl)c1 100089282 XRJDVAPXWOSTLA-UHFFFAOYSA-N 233.676 0.974 70 50 BCIA in-vitro NC(=O)c1ccc(S(=O)(=O)Cl)cc1 100002455 YWMSSKBMOFPBDM-UHFFFAOYSA-N 219.649 0.713 70 50 BCIA in-vitro COCCC(=O)NCC1(C)CCNCC1 159976467 IOADRCYKWRXKBR-UHFFFAOYSA-N 214.309 0.529 70 50 BCIA C[C@H](Oc1cccnc1)C(=O)N1CCC[C@@H]1CN 160329542 ZEUOUBSUFMRQFI-WDEREUQCSA-N 249.314 0.799 70 50 BCIA Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1ccncc1 218135773 PLHQCNOFBWOCRE-SECBINFHSA-N 246.270 0.414 70 50 BCIA COC1(CS(=O)(=O)F)CCOCC1 675066561 NFOVMOOXPINELL-UHFFFAOYSA-N 212.242 0.481 70 50 BCIA COCCCNC(=O)c1cc(=O)c(OC)co1 217959428 DFYQUCSFYVZLGL-UHFFFAOYSA-N 241.243 0.415 70 50 BCIA biogenic CN1Cc2cc(OS(=O)(=O)F)ccc2C1=O 1875374383 MZTDWVJGIQCLJS-UHFFFAOYSA-N 245.231 0.865 70 50 BCIA N#CC1CCN(S(=O)(=O)Cl)CC1 103541230 INTMACYJHWGRBL-UHFFFAOYSA-N 208.670 0.706 70 50 BCIA in-vitro OB1OCc2cc(C(F)(F)F)ccc21 169893890 BHYLHIVBNMYEPX-UHFFFAOYSA-N 201.940 0.923 70 50 BCIA O=S(=O)(F)c1ccc(-n2cnnn2)cc1 675063610 YCZOUBICVJEVAD-UHFFFAOYSA-N 228.208 0.321 70 50 BCIA COC(=O)c1ccc(S(=O)(=O)F)o1 675065244 AMGAUKCAZWXYHM-UHFFFAOYSA-N 208.166 0.724 70 50 BCIA COC(=O)c1ncsc1S(=O)(=O)Cl 100480337 MUCZBASPBXHGJA-UHFFFAOYSA-N 241.677 0.857 70 50 BCIA O[C@@H]1CCOC[C@H]1Nc1cc(C2CC2)ncn1 217764688 BYICKDWQPBJFBV-GHMZBOCLSA-N 235.287 0.916 70 50 BCIA CC(C)c1ncn(CCS(=O)(=O)F)n1 883953929 QUDLKLQNWQMYSC-UHFFFAOYSA-N 221.257 0.701 70 50 BCIA O=S(=O)(F)c1ccc2nc(O)nc(O)c2c1 238852529 GKIPFVZGWHCHII-UHFFFAOYSA-N 244.203 0.699 70 50 BCIA Cn1ncc(C=O)c1S(=O)(=O)Cl 725378320 DXNRFSKKWVFYPL-UHFFFAOYSA-N 208.626 0.160 70 50 BCIA Cc1nc2s/c(=C\c3cccn3C)c(=O)n2n1 218449120 YKUVWNAENAVNHH-TWGQIWQCSA-N 246.295 0.346 70 50 BCIA CCC(=O)N1CCN(CC(OC)OC)CC1 160833783 UQXZSCGAXZSHMO-UHFFFAOYSA-N 230.308 0.160 70 50 BCIA COc1nccc(S(=O)(=O)F)c1F 1857784326 IWXYLSQJMVCJRT-UHFFFAOYSA-N 209.173 0.888 70 50 BCIA CNC(=O)c1ccc(S(=O)(=O)Cl)cc1 100053771 BNMWGTKOMIXMRX-UHFFFAOYSA-N 233.676 0.974 70 50 BCIA in-vitro CS(=O)(=O)c1ccccc1S(=O)(=O)F 100216360 HTNMDLVAXVKEDH-UHFFFAOYSA-N 238.261 0.748 70 50 BCIA COc1cncc(F)c1S(=O)(=O)F 1775956110 RXOGOACMCSPLTE-UHFFFAOYSA-N 209.173 0.888 70 50 BCIA COC(=O)c1cc(CS(=O)(=O)F)on1 1772770648 LMSHRTOFGBTSIO-UHFFFAOYSA-N 223.181 0.261 70 50 BCIA COC[C@H]1CCCN(S(=O)(=O)Cl)C1 100153179 LTPIHPPQDGDSLR-ZETCQYMHSA-N 227.713 0.828 70 50 BCIA in-vitro CC1(C)COc2c(S(=O)(=O)F)cnn2C1 1772717543 LFSFUSMVQQDLHZ-UHFFFAOYSA-N 234.252 0.960 70 50 BCIA CNc1ncc(C(=O)NCCC(=O)OC)s1 159698769 FJMDOASQFFQKBU-UHFFFAOYSA-N 243.288 0.478 70 50 BCIA CN(Cc1cnccn1)C(=O)CN1CCCC1 217961590 HDIYECKMVPFNGH-UHFFFAOYSA-N 234.303 0.531 70 50 BCIA COCCNC(=O)c1cc(=O)c(OC)co1 217973039 XFVFNMPYNCMQKK-UHFFFAOYSA-N 227.216 0.025 70 50 BCIA biogenic CO[C@@H](CS(=O)(=O)Cl)[C@@H]1CCCOC1 257821671 AYFSMFLYANTEBC-SFYZADRCSA-N 242.724 0.997 70 50 BCIA COC(=O)c1nn(C2CCOCC2)cc1N 218375493 MAUBTOVJICTSHB-UHFFFAOYSA-N 225.248 0.603 70 50 BCIA CN(Cc1nccn1C(F)F)S(=O)(=O)F 2325884080 OIEDBPVNABBPBQ-UHFFFAOYSA-N 243.210 0.924 70 50 BCIA O=C(N[C@@H]1COCC[C@H]1O)C1CC=CC1 218205696 OGXBYVHCRHYDOD-NXEZZACHSA-N 211.261 0.219 70 50 BCIA Cc1cc(=O)cc(C(=O)NCCc2cn[nH]c2)o1 217169059 DGIVVAYAJOFTQM-UHFFFAOYSA-N 247.254 0.644 70 50 BCIA O=C(CN1CCCC1=O)NOCc1cccnc1 160716316 FMDQOWYIFOXKNX-UHFFFAOYSA-N 249.270 0.252 70 50 BCIA Cc1cc(C)n(CC(=O)N[C@H]2C[C@@H]3OCC[C@H]23)n1 218700037 DDAAKKFCOJAWDH-WOPDTQHZSA-N 249.314 0.794 70 50 BCIA CCOC(=O)c1nnc(S(=O)(=O)F)s1 1775955099 QVJIEKYOCOBIOI-UHFFFAOYSA-N 240.237 0.373 70 50 BCIA COc1ccc(S(=O)(=O)F)cc1N 95736172 SESLQGPHIQXYGF-UHFFFAOYSA-N 205.210 0.936 70 50 BCIA in-vitro COC(=O)C1CCN(S(=O)(=O)Cl)CC1 100407487 VKNAOSFWHPEUSP-UHFFFAOYSA-N 241.696 0.355 70 50 BCIA COC(=O)[C@@H](C)CS(=O)(=O)Cl 80086553 LFTQHJQRKFCQQE-BYPYZUCNSA-N 200.643 0.364 70 50 BCIA in-vitro O=c1[nH]c2ccc(S(=O)(=O)Cl)cc2[nH]1 59681471 OFWLWHNQAUHHGZ-UHFFFAOYSA-N 232.648 0.784 70 50 BCIA O=C(O)c1cncc(S(=O)(=O)Cl)c1 135272905 KPDJBVQZFRXHHS-UHFFFAOYSA-N 221.621 0.707 70 50 BCIA O=S(=O)(F)C[C@H]1CCCS(=O)(=O)C1 258993279 SZHQUOYREQCQSQ-LURJTMIESA-N 230.282 0.111 70 50 BCIA O=C1CNc2cc(OS(=O)(=O)F)ccc2N1 1875390012 IWTJCUOVFZWNSN-UHFFFAOYSA-N 246.219 0.644 70 50 BCIA Cc1cc(CC(=O)NCCc2nccn2C)on1 218316280 WYYSGCVDWPNAEI-UHFFFAOYSA-N 248.286 0.618 70 50 BCIA Cn1nnc2c(S(=O)(=O)F)cccc21 675066273 GJZHWEXJVJPPFD-UHFFFAOYSA-N 215.209 0.627 70 50 BCIA Cc1ncccc1C(=O)N[C@@H]1CCOC[C@H]1O 218651426 JYOLKEMVTYORGH-GHMZBOCLSA-N 236.271 0.270 70 50 BCIA Cn1nnc2c(S(=O)(=O)Cl)cccc21 100295105 MWCCQCDMLOHIDD-UHFFFAOYSA-N 231.664 0.896 70 50 BCIA C[C@H]1C[C@H]1C(=O)NCCCS(=O)(=O)F 1615056126 GCWIYTMKPKTZQQ-NKWVEPMBSA-N 223.269 0.448 70 50 BCIA COC(=O)c1ccc(S(=O)(=O)Cl)n1C 95707759 AKPDQZQBPBSNPS-UHFFFAOYSA-N 237.664 0.739 70 50 BCIA COC(=O)/C=C(/C)OS(=O)(=O)C(F)(F)F 100009203 RSNDRPHGOLGQLG-ARJAWSKDSA-N 248.178 0.929 70 50 BCIA Nc1nc(N)nc(CSCCCF)n1 161148728 LOYAVNHCRNOWSW-UHFFFAOYSA-N 217.273 0.629 70 50 BCIA CC(=O)Nc1nn(C)cc1S(=O)(=O)F 1772715764 LGCZUNOWFYBENJ-UHFFFAOYSA-N 221.213 0.037 70 50 BCIA CC(C)(C)OC(=O)N1CC(S(=O)(=O)F)C1 334163853 OTQWPXMGSDCAPG-UHFFFAOYSA-N 239.268 0.905 70 50 BCIA COC[C@@H]1CCCN(S(=O)(=O)Cl)C1 100153172 LTPIHPPQDGDSLR-SSDOTTSWSA-N 227.713 0.828 70 50 BCIA in-vitro CN(C)C(=O)c1cccc(OS(=O)(=O)F)c1 1875374318 KBYFSRQMEBTZFU-UHFFFAOYSA-N 247.247 0.982 70 50 BCIA CNC(=O)c1cc(S(=O)(=O)Cl)cn1C 100571448 AUZVCWXHUZTUTG-UHFFFAOYSA-N 236.680 0.312 70 50 BCIA in-vitro O=S(=O)(F)c1ncnn1-c1ccccc1 1857778837 IKYLUBJEZRLIGT-UHFFFAOYSA-N 227.220 0.926 70 50 BCIA Cn1c(C(F)(F)F)nnc1S(=O)(=O)F 238854055 MMBYGWZHTYRMDG-UHFFFAOYSA-N 233.146 0.492 70 50 BCIA CO[C@@H](CS(=O)(=O)Cl)[C@@H]1CCOC1 258960193 TTYDJVKXCAIWSX-RQJHMYQMSA-N 228.697 0.607 70 50 BCIA O=C(NCCS(=O)(=O)F)c1ccccc1 675063171 LMFRNRXUXSBVDG-UHFFFAOYSA-N 231.248 0.716 70 50 BCIA CC(=O)c1cnn(CCS(=O)(=O)F)c1 883954386 LBSVSKUBPNOGAJ-UHFFFAOYSA-N 220.225 0.385 70 50 BCIA Cc1nnc(CN(C)S(=O)(=O)F)o1 1875365406 GUKCJABLNBEDAZ-UHFFFAOYSA-N 209.202 0.024 70 50 BCIA O=S(=O)(F)[C@@H]1C[C@H]2CC[C@H]1[C@H]1O[C@H]21 253388077 BBIQMHSUCCLZFZ-FMDGEEDCSA-N 206.238 0.852 70 50 BCIA O=S(=O)(F)Cc1noc(C2CC2)n1 675066732 UQJOPGSVYNBNJA-UHFFFAOYSA-N 206.198 0.746 70 50 BCIA O=S(=O)(F)Oc1cccc(-n2cnnc2)c1 1875374226 GEJFHUFREIJEDL-UHFFFAOYSA-N 243.219 0.860 70 50 BCIA Cc1c[nH]c(CN(C)C(=O)Cc2nonc2C)n1 217036425 FSXWAVKYFGAEJE-UHFFFAOYSA-N 249.274 0.611 70 50 BCIA COc1cnc(CCS(=O)(=O)F)cn1 1857785217 XRKBUSPOQTYRRO-UHFFFAOYSA-N 220.225 0.327 70 50 BCIA CC(C)(O)[C@H]1CCN(C(=O)c2ccc(N)nc2)C1 217640600 OMFRXKZWUXMNQW-JTQLQIEISA-N 249.314 0.897 70 50 BCIA O=C(OS(=O)(=O)C(F)(F)F)C(F)(F)F 95712986 FWJGTOABGBFQNT-UHFFFAOYSA-N 246.084 0.942 70 50 BCIA in-vitro CN(c1ncnc2[nH]ccc12)C1CC(N)C1 218563025 DSZFXAFWOBUIFN-UHFFFAOYSA-N 217.276 0.884 70 50 BCIA O=C(O)c1ccc(OS(=O)(=O)F)cc1 1857786842 GBSFPFHNFBAGLN-UHFFFAOYSA-N 220.177 0.978 70 50 BCIA CCN1CCC(N[C@@H]2COCC[C@H]2O)CC1 217012518 NSHSVBDERVJKDB-VXGBXAGGSA-N 228.336 0.210 70 50 BCIA O=S(=O)(Cl)c1cnc2c(c1)OCCO2 238547642 FFPRXERCJDFLIL-UHFFFAOYSA-N 235.648 0.780 70 50 BCIA COC(=O)c1ccc(OS(=O)(=O)F)cc1N 1875390013 IZTJPOCGGMBCCH-UHFFFAOYSA-N 249.219 0.649 70 50 BCIA C[C@@H]1CN(S(=O)(=O)Cl)C[C@@H](C)O1 100095200 IOHUKINMPIUAFU-PHDIDXHHSA-N 213.686 0.579 70 50 BCIA in-vitro O=S(=O)(F)[C@@H]1C[C@H]2CC[C@H]1[C@H]1O[C@@H]21 253388079 BBIQMHSUCCLZFZ-UIAUGNHASA-N 206.238 0.852 70 50 BCIA COC(=O)c1ccnc(S(=O)(=O)F)c1 675050018 FRNVDGGBKUUIJF-UHFFFAOYSA-N 219.193 0.526 70 50 BCIA CCOC(=O)c1cn[nH]c1S(=O)(=O)Cl 100027070 LEQLXEAEARQQJL-UHFFFAOYSA-N 238.652 0.514 70 50 BCIA Cc1cccnc1CCNC(=O)[C@@H]1CCC(=O)N1 218111782 HQZKHRHZMHKGBA-NSHDSACASA-N 247.298 0.327 70 50 BCIA O=C1Nc2cc(S(=O)(=O)Cl)ccc2C1=O 379420580 RDLZWWCMNDVEKZ-UHFFFAOYSA-N 245.643 0.749 70 50 BCIA CC(=O)Nc1c(S(=O)(=O)F)c(C)nn1C 1772718082 RZJWKZDVCFZHSX-UHFFFAOYSA-N 235.240 0.345 70 50 BCIA C#CCn1cc(CN(C)S(=O)(=O)F)cn1 1875375215 VLKMTCRJBUNAJN-UHFFFAOYSA-N 231.252 0.162 70 50 BCIA CC(C)[C@H](NC(=O)c1cnc[nH]1)c1ncnn1C 218468840 ILGJZXFOCOOKCK-VIFPVBQESA-N 248.290 0.665 70 50 BCIA Cn1nc2cccc(S(=O)(=O)F)c2n1 675064528 KMRGSVCDBJQXSD-UHFFFAOYSA-N 215.209 0.627 70 50 BCIA CN(CC(F)(F)F)S(=O)(=O)Cl 100559053 GSWQBHLLDZEMBB-UHFFFAOYSA-N 211.592 0.964 70 50 BCIA in-vitro CC(C)[C@@H](CO)NC(=O)CCCn1cccn1 218216251 KJCBNTAMAZYMJC-LLVKDONJSA-N 239.319 0.796 70 50 BCIA COC(=O)CCCS(=O)(=O)Cl 100025895 JJXNQSGCXYTONF-UHFFFAOYSA-N 200.643 0.508 70 50 BCIA Cc1ccn2ncc(C(=O)N3CCNCC3)c2n1 159390158 QHNAXJYAZOTDJO-UHFFFAOYSA-N 245.286 0.083 70 50 BCIA Cn1cc(CN2CCn3nc(CO)cc3C2)cn1 217614220 FUDPFEMKXDPRTL-UHFFFAOYSA-N 247.302 0.125 70 50 BCIA CCO[C@@]1(CS(=O)(=O)Cl)CCOC1 258181295 JACKZDXADVKXHW-ZETCQYMHSA-N 228.697 0.751 70 50 BCIA in-vitro CO[C@H](CS(=O)(=O)Cl)[C@@H]1CCOC1 258960189 TTYDJVKXCAIWSX-RNFRBKRXSA-N 228.697 0.607 70 50 BCIA COC(=O)[C@H](C)CS(=O)(=O)Cl 80086557 LFTQHJQRKFCQQE-SCSAIBSYSA-N 200.643 0.364 70 50 BCIA in-vitro C[C@H](Cn1cncn1)NC(=O)C(=O)c1ccco1 217829034 WRLLUEYPWZTCRF-MRVPVSSYSA-N 248.242 0.259 70 50 BCIA CC1(C)OC(=O)C[C@H]1C(=O)Nc1nnc[nH]1 218573298 BQHWSQCLYVYPLO-YFKPBYRVSA-N 224.220 0.085 70 50 BCIA NC(=O)NCC(=O)NCc1cccc2[nH]ccc12 217895452 JZUKWKZJVOWYTK-UHFFFAOYSA-N 246.270 0.452 70 50 BCIA Cn1cc(COCc2cnn(C)c2)cn1 217039169 GYJDTFCEZWBMRX-UHFFFAOYSA-N 206.249 0.870 70 50 BCIA CC(C)(O)[C@@H]1CCN(C(=O)c2ccc(N)nc2)C1 217640521 OMFRXKZWUXMNQW-SNVBAGLBSA-N 249.314 0.897 70 50 BCIA O=[N+]([O-])c1cncc(S(=O)(=O)F)c1 306315893 CAHBXTJMZHFJCS-UHFFFAOYSA-N 206.154 0.648 70 50 BCIA CN(Cc1cccc(O)n1)S(=O)(=O)F 1875375166 STPZZFOAMDMQBT-UHFFFAOYSA-N 220.225 0.433 70 50 BCIA CC1(C)OC(=O)C[C@@H]1C(=O)Nc1nnc[nH]1 218573377 BQHWSQCLYVYPLO-RXMQYKEDSA-N 224.220 0.085 70 50 BCIA COc1coc(C(=O)N2CCOCC2)cc1=O 218448441 NBOBWBGUIYSILA-UHFFFAOYSA-N 239.227 0.121 70 50 BCIA O=C1Nc2ccc(S(=O)(=O)Cl)cc2C1=O 59335756 JUJRKHHCIXKFQG-UHFFFAOYSA-N 245.643 0.749 70 50 BCIA in-vitro COc1c(S(=O)(=O)F)ccnc1F 1857785347 ILDNJWGEDVYFTE-UHFFFAOYSA-N 209.173 0.888 70 50 BCIA O=S(=O)(F)c1cnn2c1OCCC2 675067117 ZJJCEECEWGHPTE-UHFFFAOYSA-N 206.198 0.324 70 50 BCIA COCCN1CCCn2nc(CO)cc2C1 217812072 UQDFFVAMPVSVQW-UHFFFAOYSA-N 225.292 0.228 70 50 BCIA NCc1ccc(C(=O)NCCc2cn[nH]c2)cc1 218779806 HZLCUZVAOPDVPS-UHFFFAOYSA-N 244.298 0.841 70 50 BCIA CCOC(=O)[C@H]1CCCN(c2ncncn2)C1 218724836 MFHRYUSBHIPOKE-VIFPVBQESA-N 236.275 0.651 70 50 BCIA COCn1nc(C)c(S(=O)(=O)F)c1C 675066112 WXOHLWBKZRDLSF-UHFFFAOYSA-N 222.241 0.762 70 50 BCIA O=C(O)c1cncc(OS(=O)(=O)F)c1 1857779518 FDOITIGARDRWKP-UHFFFAOYSA-N 221.165 0.373 70 50 BCIA COC(=O)c1cn[nH]c1S(=O)(=O)Cl 100027226 JUPRTCJWTVXBNZ-UHFFFAOYSA-N 224.625 0.124 70 50 BCIA in-vitro Cc1nccc(N[C@@H]2COCC[C@H]2O)n1 217009633 AGXFKVNLBMICTF-RKDXNWHRSA-N 209.249 0.347 70 50 BCIA CN(C)C(=O)c1ccccc1OS(=O)(=O)F 1875375454 DMJXFHVYVPSFNN-UHFFFAOYSA-N 247.247 0.982 70 50 BCIA O=S(=O)(F)c1ncn(-c2ccccc2)n1 1775956442 BQJWQOPRUKCBMF-UHFFFAOYSA-N 227.220 0.926 70 50 BCIA O=S(=O)(F)Oc1ccc2ncnc(O)c2c1 1875374110 AXSOPKGSQABODK-UHFFFAOYSA-N 244.203 0.929 70 50 BCIA COC(=O)c1ccc(Cn2cnnn2)cc1 216624848 BYPHTIPALHMXLJ-UHFFFAOYSA-N 218.216 0.508 70 50 BCIA CN(Cc1cnn(C)c1)S(=O)(=O)F 1875368520 YDPOAOJLBUQXCO-UHFFFAOYSA-N 207.230 0.066 70 50 BCIA COC(=O)CC1(CS(=O)(=O)Cl)CC1 100651622 XKJRXBCSVFYXRD-UHFFFAOYSA-N 226.681 0.898 70 50 BCIA COC1(CS(=O)(=O)Cl)CCOCC1 258327246 UGCZMKDQFJGZAN-UHFFFAOYSA-N 228.697 0.751 70 50 BCIA Cc1nnc(CNC(=O)c2ccc(N)nc2)o1 217452836 QDJVQGUBAIXICA-UHFFFAOYSA-N 233.231 0.285 70 50 BCIA Cc1ccccc1[C@H](O)CNC(=O)[C@@H](C)N 159842480 JXBQNQCUJZZWQH-MWLCHTKSSA-N 222.288 0.492 70 50 BCIA O=S(=O)(F)c1ncc(Br)cn1 958747766 GDJLFMUPNSQZNK-UHFFFAOYSA-N 241.041 0.897 70 50 BCIA O=S(=O)(F)Oc1cccc(-n2ccnn2)c1 1875374297 JIABXUWXCIQANF-UHFFFAOYSA-N 243.219 0.860 70 50 BCIA CCOC(=O)c1cc2n(n1)C[C@@H](C)OC2=O 216701448 MUTGXZOSPZKKQQ-ZCFIWIBFSA-N 224.216 0.619 70 50 BCIA CC(C)(CCO)NC(=O)c1cccnc1 160772697 PARRDZUVSWPGGU-UHFFFAOYSA-N 208.261 0.972 70 50 BCIA O=S(=O)(F)C[C@@H]1CCCS(=O)(=O)C1 258993282 SZHQUOYREQCQSQ-ZCFIWIBFSA-N 230.282 0.111 70 50 BCIA COc1ccc(S(=O)(=O)F)cc1CC(=O)O 675065177 CAFSLBNPROVCBM-UHFFFAOYSA-N 248.231 0.981 70 50 BCIA O=S(=O)(Cl)CC[C@H]1CCS(=O)(=O)C1 100294481 RZKLKQRKAJQACM-ZCFIWIBFSA-N 246.737 0.380 70 50 BCIA O=S(=O)(F)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1O[C@H]12 253388080 BBIQMHSUCCLZFZ-YQXRAVKXSA-N 206.238 0.852 70 50 BCIA O=S(=O)(F)c1cnn2ncccc12 1775996754 HEMJRTKJRUYBHQ-UHFFFAOYSA-N 201.182 0.388 70 50 BCIA C[C@H]1CN(S(=O)(=O)Cl)C[C@@H](C)O1 100095194 IOHUKINMPIUAFU-OLQVQODUSA-N 213.686 0.579 70 50 BCIA in-vitro O=S(=O)(F)c1cccc2c1CCNC2 1772771453 FPNVGZWKNYNUFG-UHFFFAOYSA-N 215.249 0.991 70 50 BCIA CN(Cc1cccnc1)C(=O)CCn1cnnn1 217461692 AQFJIXOBSUAXIN-UHFFFAOYSA-N 246.274 0.117 70 50 BCIA C[C@@H](Oc1cccnc1)C(=O)N1CCC[C@H]1CN 160329951 ZEUOUBSUFMRQFI-MNOVXSKESA-N 249.314 0.799 70 50 BCIA CC(=O)Nc1ncc(S(=O)(=O)F)s1 675063019 GJWGXGACEYHVEL-UHFFFAOYSA-N 224.238 0.760 70 50 BCIA O=[N+]([O-])c1ccnc(S(=O)(=O)F)c1 675050191 JJXBFFICVHJOOL-UHFFFAOYSA-N 206.154 0.648 70 50 BCIA NC(=O)Cc1ccc(S(=O)(=O)F)s1 675066340 IEYRCLYSDPGGEL-UHFFFAOYSA-N 223.250 0.434 70 50 BCIA O=S(=O)(F)CCO[C@H]1CC1(F)F 675065371 CVXWSSQHXAJOFQ-BYPYZUCNSA-N 204.169 0.710 70 50 BCIA CN(Cc1nccs1)C(=O)c1c[nH]c(=O)[nH]1 217656563 JVQOZZQGAXXOLU-UHFFFAOYSA-N 238.272 0.432 70 50 BCIA O=S(=O)(F)[C@@H]1C[C@H]2CC[C@@H]1[C@@H]1O[C@@H]12 1772801217 BBIQMHSUCCLZFZ-UOLFYFMNSA-N 206.238 0.852 70 50 BCIA CCOC(=O)c1cc2n(n1)C[C@H](C)OC2=O 216701492 MUTGXZOSPZKKQQ-LURJTMIESA-N 224.216 0.619 70 50 BCIA COCC1CCN(S(=O)(=O)Cl)CC1 100153083 HWRFPNJBYLPNNW-UHFFFAOYSA-N 227.713 0.828 70 50 BCIA in-vitro CCCN(C(=O)CNC)[C@H]1CCCC[C@@H]1O 216706232 WWYOUJIGIGEEPS-QWRGUYRKSA-N 228.336 0.748 70 50 BCIA CCO[C@]1(CS(=O)(=O)Cl)CCOC1 258181294 JACKZDXADVKXHW-SSDOTTSWSA-N 228.697 0.751 70 50 BCIA in-vitro COC(=O)c1ccc(S(=O)(=O)Cl)o1 95707779 JYWNJCAFWPZETG-UHFFFAOYSA-N 224.621 0.994 70 50 BCIA in-vitro C[C@@H]1C[C@@H]1C(=O)NCCCS(=O)(=O)F 1615056128 GCWIYTMKPKTZQQ-RQJHMYQMSA-N 223.269 0.448 70 50 BCIA O=S(=O)(F)N1CCn2nc(C3CC3)cc2C1 1875374911 JMKRGRASNBOJRE-UHFFFAOYSA-N 245.279 0.790 70 50 BCIA NC(=O)c1csc(S(=O)(=O)Cl)c1 100296012 IJFSHNBARRGHPZ-UHFFFAOYSA-N 225.678 0.775 70 50 BCIA in-vitro Cc1cnc(CN(C)S(=O)(=O)F)cn1 1875374984 MTGNTNVWSCHHBK-UHFFFAOYSA-N 219.241 0.431 70 50 BCIA O=C(c1cc(S(=O)(=O)F)c[nH]1)N1CCCC1 675063228 ABASVSBWBATDMD-UHFFFAOYSA-N 246.263 0.909 70 50 BCIA CNC(=O)C(C)(C)CNc1ncnc2nc[nH]c12 161061162 HROMDDRXLNWCEN-UHFFFAOYSA-N 248.290 0.537 70 50 BCIA O=c1oc(O)nc2ccc(S(=O)(=O)F)cc12 238856061 UTRLXWYOFAEJKJ-UHFFFAOYSA-N 245.187 0.552 70 50 BCIA NC(=O)CCc1ccccc1OS(=O)(=O)F 1875374254 HIOOZBWFQSPDFZ-UHFFFAOYSA-N 247.247 0.698 70 50 BCIA CCOP(=O)(CC(=O)NCOC)OCC 218448488 LNSGCYMSTQOIHW-UHFFFAOYSA-N 239.208 0.973 70 50 BCIA Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1cccnc1 218154937 HMYLLSTYOSFXFM-SECBINFHSA-N 246.270 0.414 70 50 BCIA N#Cc1cccnc1S(=O)(=O)Cl 100272386 MAAJHNYCTLCBBS-UHFFFAOYSA-N 202.622 0.881 70 50 BCIA O=S(=O)(Cl)c1cnn([C@@H]2CCOC2)c1 100459321 OVUMLXDIGACVNZ-ZCFIWIBFSA-N 236.680 0.772 70 50 BCIA in-vitro NC(=O)Cc1cccc(OS(=O)(=O)F)c1 1875374722 YVHXCEXOMCMWOI-UHFFFAOYSA-N 233.220 0.308 70 50 BCIA COCCn1cc(S(=O)(=O)F)cn1 675062770 AGSMOTHWNJNLKA-UHFFFAOYSA-N 208.214 0.188 70 50 BCIA COCCN(CCOC)S(=O)(=O)Cl 100518989 WMAWCYCQPBJFKY-UHFFFAOYSA-N 231.701 0.065 70 50 BCIA in-vitro O=S(=O)(OC1=CCNCC1)C(F)(F)F 100182280 HNXZSRFTSWZMAG-UHFFFAOYSA-N 231.195 0.730 70 50 BCIA CCN1CCN(S(=O)(=O)Cl)CC1 100289332 PGJGEPQKJHQLQA-UHFFFAOYSA-N 212.702 0.108 70 50 BCIA COC(=O)C(C)(C)S(=O)(=O)Cl 100656268 ZZSYSZVZZVYGMV-UHFFFAOYSA-N 200.643 0.507 70 50 BCIA in-vitro c1ccc([B-]2(c3ccccc3)NCCO2)cc1 170186715 JHWFOSGLUCRXFO-UHFFFAOYSA-N 224.092 0.863 70 50 BCIA in-vitro O=S(=O)(F)CC1CCS(=O)(=O)CC1 258893401 NXHKUPVBLSECMQ-UHFFFAOYSA-N 230.282 0.111 70 50 BCIA CCOC(=O)CCCS(=O)(=O)Cl 59095631 WATIBNFNUAUDJJ-UHFFFAOYSA-N 214.670 0.898 70 50 BCIA in-vitro Cc1c(CN(C)S(=O)(=O)F)cnn1C 1875368502 WATRIJCRNWUKHR-UHFFFAOYSA-N 221.257 0.375 70 50 BCIA O=S(=O)(F)c1ccc2ncnc(O)c2c1 675063103 ILEHYQVUEXILEQ-UHFFFAOYSA-N 228.204 0.994 70 50 BCIA CC1=CS(=O)(=O)C[C@H]1S(=O)(=O)Cl 100008194 VZBHRKUDEXFDPM-RXMQYKEDSA-N 230.694 0.256 70 50 BCIA in-vitro CCOC(=O)[C@@H]1CCCN1S(=O)(=O)Cl 100404221 WCUNTJWGGDSJPD-LURJTMIESA-N 241.696 0.498 70 50 BCIA CCc1nsc(NCCn2ccnn2)n1 159626445 VANBOCIGAXPZFX-UHFFFAOYSA-N 224.293 0.804 70 50 BCIA Cc1n[nH]c(SCCNc2ncncn2)n1 218303421 ODFBPYQFYCPWTH-UHFFFAOYSA-N 237.292 0.502 70 50 BCIA COc1ncc([B-](F)(F)F)c(OC)n1 197152261 KVPOAVAONOYHPL-UHFFFAOYSA-N 206.940 0.548 70 50 BCIA in-vitro Cn1cccc(NC(=O)[C@@H]2CCCNC2)c1=O 159676157 HQKLFBGYVPBSED-SECBINFHSA-N 235.287 0.323 70 50 BCIA CO[C@H](CS(=O)(=O)Cl)[C@H]1CCCOC1 257821670 AYFSMFLYANTEBC-JGVFFNPUSA-N 242.724 0.997 70 50 BCIA Cn1cccc1C(=O)NC(C)(C)CCO 160782398 LVZBZWDTCRAKLY-UHFFFAOYSA-N 210.277 0.916 70 50 BCIA O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)F)c1 100435940 NVKOTYRAFOFHGL-UHFFFAOYSA-N 248.187 0.741 70 50 BCIA COc1coc(C(=O)N2CCCC2)cc1=O 218526043 XEOTUSWWGZBUHZ-UHFFFAOYSA-N 223.228 0.884 70 50 BCIA O=C(N[C@@H]1CCOC[C@H]1O)c1ccncc1F 218299059 QUDHFWHLXHQYGO-NXEZZACHSA-N 240.234 0.100 70 50 BCIA O=S(=O)(F)Oc1ccccc1-n1cncn1 1875374339 LFGOQIOSLQCGIW-UHFFFAOYSA-N 243.219 0.860 70 50 BCIA O=S(=O)(Cl)c1cccnc1-n1cncn1 101452675 MESAQBKYULVDDF-UHFFFAOYSA-N 244.663 0.590 70 50 BCIA CCOC(=O)c1cc2n(n1)C[C@@H](C)NC2=O 216707288 IRIMXTRTQZAZPY-ZCFIWIBFSA-N 223.232 0.192 70 50 BCIA O=S(=O)(F)c1cnc2cccnn12 1775997221 YDYPBHQWDRWLDG-UHFFFAOYSA-N 201.182 0.388 70 50 BCIA O=c1cnc2cc(S(=O)(=O)F)ccc2[nH]1 675064045 ALGJXPNOQYUEED-UHFFFAOYSA-N 228.204 0.581 70 50 BCIA O=C(NS(=O)(=O)Cl)OCC(F)(F)F 100633705 JWZUIKHOHFWPHU-UHFFFAOYSA-N 241.574 0.759 70 50 BCIA NCCc1ccc(S(=O)(=O)F)cc1 8034834 MGSKVZWGBWPBTF-UHFFFAOYSA-N 203.238 0.846 70 50 BCIA biogenic,in-vivo O=S(=O)(Cl)CS(=O)(=O)Cl 100019517 DKZQZHQHDMVGHE-UHFFFAOYSA-N 213.063 0.081 70 50 BCIA in-vitro O=C(Nc1cccnc1)N[C@@H]1CCOC1 159430204 PNUABJGWWLDCSE-SECBINFHSA-N 207.233 0.992 70 50 BCIA O=C1NC(=O)c2cc(S(=O)(=O)F)ccc21 675063249 PBAYOMLBXXGGAI-UHFFFAOYSA-N 229.188 0.228 70 50 BCIA O=S(=O)(Cl)c1ccc(-c2nn[nH]n2)cc1 100401415 HXFGIDWWUVWVHT-UHFFFAOYSA-N 244.663 0.794 70 50 BCIA in-vitro C[C@H](Oc1cccnc1)C(=O)N1CCC[C@H]1CN 160329822 ZEUOUBSUFMRQFI-QWRGUYRKSA-N 249.314 0.799 70 50 BCIA O=S(=O)(F)c1cnn([C@@H]2CCOC2)c1 675065363 CQKDETLRISOMJZ-ZCFIWIBFSA-N 220.225 0.503 70 50 BCIA CO[C@@H]1COCC[C@H]1Nc1ncc(F)cn1 218337485 VPGFGHDBYGJMCP-RKDXNWHRSA-N 227.239 0.832 70 50 BCIA CCOC(=O)c1cc(CS(=O)(=O)F)no1 1772717650 UXDBYCXQYSCBJH-UHFFFAOYSA-N 237.208 0.651 70 50 BCIA O=C(O)CC1CCN(S(=O)(=O)F)CC1 1775955676 SENPUECDMXOOFF-UHFFFAOYSA-N 225.241 0.387 70 50 BCIA Cn1nc2cccc(S(=O)(=O)Cl)c2n1 100295238 QZQHYAJAYCBGFU-UHFFFAOYSA-N 231.664 0.896 70 50 BCIA in-vitro Cn1c(=O)oc2cc(S(=O)(=O)F)ccc21 675063391 FBHNKVATAZIZRS-UHFFFAOYSA-N 231.204 0.790 70 50 BCIA Cc1n[nH]c(C)c1CC(=O)N[C@H]1C[C@@H]2OCC[C@H]12 218565183 VSUSBKLNFSBDFP-USWWRNFRSA-N 249.314 0.863 70 50 BCIA O=C1NCc2ccc(OS(=O)(=O)F)cc21 1875374710 YESPMWRJTCUYRT-UHFFFAOYSA-N 231.204 0.523 70 50 BCIA Cn1c(S(=O)(=O)F)nc(Cl)c1C#N 1772717614 QDTCULKSJQYRRI-UHFFFAOYSA-N 223.616 0.603 70 50 BCIA Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccco1 218259125 JEQHABOHMIAOTP-ZETCQYMHSA-N 235.243 0.612 70 50 BCIA COc1cc(S(=O)(=O)F)cc(F)n1 1857786558 SALDEMCLNCZAMK-UHFFFAOYSA-N 209.173 0.888 70 50 BCIA CSCCN(C)C(=O)[C@@H](N)C(C)C 159598065 VCHIBQJVBIFOSG-QMMMGPOBSA-N 204.339 0.791 70 50 BCIA CC(C)CN(CC(N)=O)Cc1nccn1C 160759671 AOEFSNCRMBUJKC-UHFFFAOYSA-N 224.308 0.363 70 50 BCIA OC[C@H](O)CN1CCC[C@@H]2CCCC[C@@H]21 217547665 PPEOZMCQJPKHAA-TUAOUCFPSA-N 213.321 0.994 70 50 BCIA Cn1cc(S(=O)(=O)F)cc1C(=O)O 675063166 LFCRHVWPXJOUDB-UHFFFAOYSA-N 207.182 0.382 70 50 BCIA CCOC(OCC)[SiH2]c1ccccc1 169897842 MJQRNYJJBOGNSW-UHFFFAOYSA-N 210.349 0.837 70 50 BCIA CCOC(=O)c1cc(S(C)(=O)=O)cn1C 217753565 TUMLQIYQCGLRNB-UHFFFAOYSA-N 231.273 0.605 70 50 BCIA COC(=O)CCCCS(=O)(=O)Cl 100099492 IECLVGBBQICKPG-UHFFFAOYSA-N 214.670 0.898 70 50 BCIA in-vitro Cc1c[nH]c(C(=O)N(C)CCn2ccnc2C)n1 217191021 BBSFVOYMUUPIIO-UHFFFAOYSA-N 247.302 0.995 70 50 BCIA OCCO[C@H]1CCOC[C@H]1NC1CCCC1 218041841 ASGVGQDTKZXWNW-NEPJUHHUSA-N 229.320 0.685 70 50 BCIA O=S(=O)(F)c1ncc2ccccn12 306890359 YVANUFYYLMJYNP-UHFFFAOYSA-N 200.194 0.993 70 50 BCIA O=c1[nH]c2cc(F)c(S(=O)(=O)F)cc2o1 675065231 AKIOCTWFSSQTAB-UHFFFAOYSA-N 235.167 0.918 70 50 BCIA O=S(=O)(Cl)CC[C@@H]1COCCO1 257631753 VGHNTASRZCVPIN-ZCFIWIBFSA-N 214.670 0.361 70 50 BCIA O=C(N[C@@H]1COCC[C@H]1O)c1ccco1 217663385 BIYUXBSAPRVQAX-HTQZYQBOSA-N 211.217 0.159 70 50 BCIA C=CC(=O)OCCC[SiH2]C(OC)OC 1775954068 HHHPYRGQUSPESB-UHFFFAOYSA-N 218.325 0.269 70 50 BCIA N=C(N)c1ccc(CS(=O)(=O)F)cc1 38142944 PMHUSCHKTSTQEP-UHFFFAOYSA-N 216.237 0.770 70 50 BCIA in-vitro COc1cncc(CN(C)S(=O)(=O)F)c1 1875374669 CAKLSWLMRICDBR-UHFFFAOYSA-N 234.252 0.736 70 50 BCIA O=C1CCCC(=O)N1CCS(=O)(=O)Cl 59530802 XDXWYZCUAJWIGN-UHFFFAOYSA-N 239.680 0.094 70 50 BCIA in-vitro CCC[C@H](N)C(=O)N(C)CCSC 159595940 LUNBLFCMULICNQ-QMMMGPOBSA-N 204.339 0.935 70 50 BCIA O=S(=O)(F)Oc1cccc(-n2cnnn2)c1 1875374542 VVUOMRZLDUZCSV-UHFFFAOYSA-N 244.207 0.255 70 50 BCIA Cn1cc(S(=O)(=O)F)c(C2CC2)n1 1776000042 OCNNWKIKUYJGPI-UHFFFAOYSA-N 204.226 0.956 70 50 BCIA CCOC(=O)c1cn[nH]c1S(=O)(=O)F 238857036 XVBWOTTXYZYTSM-UHFFFAOYSA-N 222.197 0.245 70 50 BCIA CCOC(=O)c1cc(S(C)(=O)=O)c[nH]1 217753371 YSKLKHYRTGBTSB-UHFFFAOYSA-N 217.246 0.595 70 50 BCIA