smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCSc1ccc(Cl)cc1[N+](=O)[O-] 2812417 UOLLRTKRCKPZIC-UHFFFAOYSA-N 245.731 4.140 5 50 BIBA O=[N+]([O-])c1ccc(SC2CCCCC2)cc1 195963271 RWSRMWXKMKGWQZ-UHFFFAOYSA-N 237.324 4.020 5 50 BIBA COc1c2ccccc2c(OC)c2ccccc12 245855 JWJMBKSFTTXMLL-UHFFFAOYSA-N 238.286 4.010 5 50 BIBA Cc1cc(Sc2ccccc2)ccc1[N+](=O)[O-] 39282887 XNZIISMDVPNKIU-UHFFFAOYSA-N 245.303 4.054 5 50 BIBA C[C@@H](O)c1ccc2c(ccc3ccccc32)c1 5675205 LPPXEIBKELQVET-LLVKDONJSA-N 222.287 4.046 5 50 BIBA CCC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 252462618 UVEPGFNBMMUMQG-QGTPRVQTSA-N 248.434 4.286 5 50 BIBA biogenic c1ccc2cc3c(cc2c1)[nH]c1ccccc13 1689792 ROEOVWIEALGNLM-UHFFFAOYSA-N 217.271 4.474 5 50 BIBA biogenic CC(C)(C)[n+]1cc2ccccc2c2ccccc21 3107452 DURLVYBSUJAKIQ-UHFFFAOYSA-N 236.338 4.036 5 50 BIBA Clc1nccc2c1ccc1ccccc12 2577904 SHQLTRRYZVBEMR-UHFFFAOYSA-N 213.667 4.041 5 50 BIBA in-vitro Cc1c2ccccc2c(C=O)c2ccccc12 1627145 KVWSVUPNZVIFBN-UHFFFAOYSA-N 220.271 4.114 5 50 BIBA CCC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1 245232386 UVEPGFNBMMUMQG-OLMNPRSZSA-N 248.434 4.286 5 50 BIBA biogenic Cc1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1 300957 DIIJHZCQUGQRQR-RMKNXTFCSA-N 239.274 4.074 5 50 BIBA Clc1c2ccccc2nc2ccccc12 3958315 BPXINCHFOLVVSG-UHFFFAOYSA-N 213.667 4.041 5 50 BIBA C[C@H](O)c1ccc2c(ccc3ccccc32)c1 5671921 LPPXEIBKELQVET-NSHDSACASA-N 222.287 4.046 5 50 BIBA Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1C 135550 MPKGPSUQRUZROY-UHFFFAOYSA-N 243.262 4.004 5 50 BIBA CC[N+]1([C@H]2C[C@H](C)CC(C)(C)C2)CCCCC1 1857801031 XMUBLAAVKYLELK-GJZGRUSLSA-N 238.439 4.222 5 50 BIBA Oc1ccc2ccc3cccc4ccc1c2c34 1661473 BIJNHUAPTJVVNQ-UHFFFAOYSA-N 218.255 4.290 5 50 BIBA biogenic,in-vitro CC[N+]1([C@@H]2C[C@@H](C)CC(C)(C)C2)CCCCC1 1857801032 XMUBLAAVKYLELK-HUUCEWRRSA-N 238.439 4.222 5 50 BIBA C[C@@H](O)c1cc2ccccc2c2ccccc12 5675128 NEARLFKSRGYLGW-LLVKDONJSA-N 222.287 4.046 5 50 BIBA C[C@H](O)c1ccc2cc3ccccc3cc2c1 3132341 YVHJEBTVAVRWIP-NSHDSACASA-N 222.287 4.046 5 50 BIBA in-vitro Nc1ccc2c(c1)c(Cl)cc1ccccc12 396587 BENFVMVIBTVCTN-UHFFFAOYSA-N 227.694 4.229 5 50 BIBA Cc1ccccc1Sc1ccccc1[N+](=O)[O-] 1681131 RKGVANQUIYDSFH-UHFFFAOYSA-N 245.303 4.054 5 50 BIBA Nc1ccc2ccc3cccc4ccc1c2c34 1504382 YZVWKHVRBDQPMQ-UHFFFAOYSA-N 217.271 4.166 5 50 BIBA endogenous,in-man Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 1846592 CTSPAMFJBXKSOY-UHFFFAOYSA-N 246.313 4.486 5 50 BIBA biogenic,in-vivo Clc1ccc2ccc3ccc(Cl)nc3c2n1 231968 DNKGIDURJINUOA-UHFFFAOYSA-N 249.100 4.090 5 50 BIBA in-vitro CCC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 252462617 UVEPGFNBMMUMQG-BMGDILEWSA-N 248.434 4.286 5 50 BIBA biogenic CC[C@H]1C[C@@H](CC)C[N@+](CC)(C2CCCC2)C1 1775971674 YEJRUKIIMFTQCY-QLPKVWCKSA-N 238.439 4.222 5 50 BIBA CCCC[N+]1(CC2CCCCC2)CCCCC1 1775975066 CYBQKLPCIFWBKK-UHFFFAOYSA-N 238.439 4.368 5 50 BIBA Cc1ccc(-c2cccc([N+](=O)[O-])c2)c(Cl)c1 85476921 AZKCSLHFFDCVBQ-UHFFFAOYSA-N 247.681 4.224 5 50 BIBA in-vitro Nc1cc2cccc3ccc4cccc1c4c32 967164 AYBSKADMMKVOIV-UHFFFAOYSA-N 217.271 4.166 5 50 BIBA in-vitro CC[C@H]1C[C@H](CC)C[N+](CC)(C2CCCC2)C1 1775971671 YEJRUKIIMFTQCY-GJZGRUSLSA-N 238.439 4.222 5 50 BIBA Cc1ccc2c(=O)c3ccc(C)cc3sc2c1 204916566 SDBPQDYQXILVKB-UHFFFAOYSA-N 240.327 4.032 5 50 BIBA C[C@@H](O)c1c2ccccc2cc2ccccc12 2168355 WRADANNQOTZBDC-LLVKDONJSA-N 222.287 4.046 5 50 BIBA biogenic NCc1cc2cccc3ccc4cccc1c4c32 15771400 JUDFUKFCTZGZGJ-UHFFFAOYSA-N 231.298 4.043 5 50 BIBA CC[C@H]1CC[C@H](c2ccc([N+](=O)[O-])cc2)CC1 261494299 UMUPFEXIOPFFLT-HAQNSBGRSA-N 233.311 4.279 5 50 BIBA CC[C@@H]1C[C@@H](CC)C[N+](CC)(C2CCCC2)C1 1775971673 YEJRUKIIMFTQCY-HUUCEWRRSA-N 238.439 4.222 5 50 BIBA C[N+](C)(CC1CCCCC1)CC1CCCCC1 221486661 NTZCICQVLSTZCN-UHFFFAOYSA-N 238.439 4.223 5 50 BIBA CCC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1 245232387 UVEPGFNBMMUMQG-ZTFGCOKTSA-N 248.434 4.286 5 50 BIBA biogenic CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1 345426 LUYJFRAXBOUNPV-UHFFFAOYSA-N 235.327 4.190 5 50 BIBA CCC[N+](CCC)(CCC)Cc1ccccc1 1555263 BCCDCNCWUHICFM-UHFFFAOYSA-N 234.407 4.233 5 50 BIBA CC(=O)c1cccc2cc3ccccc3cc12 1599843 MGRRZBKEFOXFRI-UHFFFAOYSA-N 220.271 4.196 5 50 BIBA in-vitro CC[N+]1([C@H]2C[C@@H](C)CC(C)(C)C2)CCCCC1 1857801030 XMUBLAAVKYLELK-CABCVRRESA-N 238.439 4.222 5 50 BIBA C=Cc1ccc(-c2cc([N+](=O)[O-])ccc2F)cc1 725241281 IXDHAFGINNZHQE-UHFFFAOYSA-N 243.237 4.044 5 50 BIBA Cc1c2ccccc2nc2ccc(Cl)cc12 4100752 BWHNDUOBIWFYLY-UHFFFAOYSA-N 227.694 4.350 5 50 BIBA O=C(O)c1ccc2ccc3cccc4ccc1c2c34 391914 HYISVWRHTUCNCS-UHFFFAOYSA-N 246.265 4.282 5 50 BIBA in-vitro C=Cc1ccc(-c2ccc([N+](=O)[O-])c(F)c2)cc1 725241493 UQWBPZDCKJAQBC-UHFFFAOYSA-N 243.237 4.044 5 50 BIBA S=c1c2ccccc2[nH]c2ccccc12 3877568 FLCWLOFMVFESNI-UHFFFAOYSA-N 211.289 4.051 5 50 BIBA O=C1CCc2ccc3ccc4ccccc4c3c21 6118349 DKQIMWUXEKDTBR-UHFFFAOYSA-N 232.282 4.122 5 50 BIBA O=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1 241707 KVYVAGCVKWBOBS-UHFFFAOYSA-N 249.653 4.041 5 50 BIBA in-vitro Cc1cc(C)c2cc3ccccc3c(C)c2n1 3136362 WSEVWSYSZFDRPC-UHFFFAOYSA-N 221.303 4.313 5 50 BIBA Clc1ccnc2c1ccc1c(Cl)ccnc12 1596378 GIEQBYJCGYHHSU-UHFFFAOYSA-N 249.100 4.090 5 50 BIBA in-vitro NCc1ccc2ccc3cccc4ccc1c2c34 2557070 TZNXEWGKCWPLQI-UHFFFAOYSA-N 231.298 4.043 5 50 BIBA in-vitro CCCC[N+](CC)(CCCC)CCCC 2000729 GFVKHYGXCQWRON-UHFFFAOYSA-N 214.417 4.223 5 50 BIBA Cc1ccc2ccc3ccccc3c2c1O 34242159 GQORFPHHAIHJFL-UHFFFAOYSA-N 208.260 4.007 5 50 BIBA Cc1cc(Cl)c2ccc3ccccc3c2n1 829037 QKNAHWOMKABMNL-UHFFFAOYSA-N 227.694 4.350 5 50 BIBA Cc1ccc(-c2cc([N+](=O)[O-])ccc2F)c(C)c1 675073497 KLCVXRJXVUSVRX-UHFFFAOYSA-N 245.253 4.018 5 50 BIBA CC(=O)c1ccc2cc3ccccc3cc2c1 2530978 DQFWGPPCMONVDS-UHFFFAOYSA-N 220.271 4.196 5 50 BIBA in-vitro CCCC[N+](CCCC)(CCCC)C(F)F 139732498 BLQYIABPNPXGIO-UHFFFAOYSA-N 236.370 4.426 5 50 BIBA CC(=O)c1ccc2ccc3ccccc3c2c1 1037154 JKVNPRNAHRHQDD-UHFFFAOYSA-N 220.271 4.196 5 50 BIBA biogenic,in-vitro O=[N+]([O-])c1ccc(-c2cc3ccccc3o2)cc1 4838673 WEBFEILYGGICBA-UHFFFAOYSA-N 239.230 4.008 5 50 BIBA O=c1c2ccccc2oc2ccc3ccccc3c12 39221585 NOROSNCUZRLGSF-UHFFFAOYSA-N 246.265 4.099 5 50 BIBA O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34 157143 ALRLPDGCPYIVHP-UHFFFAOYSA-N 247.253 4.492 5 50 BIBA biogenic,in-vitro O=c1c2ccccc2sc2ccc(Cl)cc12 5019985 ZCDADJXRUCOCJE-UHFFFAOYSA-N 246.718 4.068 5 50 BIBA CC[N+](CC)(CC1CCCC1)CC1CCCC1 1775970984 LLBGRFZQJYQDDU-UHFFFAOYSA-N 238.439 4.223 5 50 BIBA c1ccc2c(c1)ccc1c3ccccc3[nH]c21 1690207 MYKQKWIPLZEVOW-UHFFFAOYSA-N 217.271 4.474 5 50 BIBA biogenic,in-vivo Cc1cc(C)c2ccc3ccccc3c2n1 970364 VPSXZUORXQYBAT-UHFFFAOYSA-N 207.276 4.005 5 50 BIBA biogenic CC(=O)c1c2ccccc2cc2ccccc12 1587882 NXXNVJDXUHMAHU-UHFFFAOYSA-N 220.271 4.196 5 50 BIBA biogenic,in-vitro Cc1ccc(-c2ccc([N+](=O)[O-])c(F)c2)c(C)c1 675074542 ZBVVAFDCNFOQMJ-UHFFFAOYSA-N 245.253 4.018 5 50 BIBA Cc1cc(C)c(-c2ccccc2[N+](=O)[O-])c(C)c1 34586933 ZEABZBYXHJRQBA-UHFFFAOYSA-N 241.290 4.187 5 50 BIBA Cc1cccc(Sc2ccc([N+](=O)[O-])cc2)c1 2173467 HWWSMVDMLBEYJZ-UHFFFAOYSA-N 245.303 4.054 5 50 BIBA Cc1ccccc1Sc1ccc([N+](=O)[O-])cc1 1681133 PMJPVEVUFKWVNB-UHFFFAOYSA-N 245.303 4.054 5 50 BIBA O=[N+]([O-])c1ccc(Oc2ccccc2Cl)cc1 2038909 YRXPWHHZVCKCLN-UHFFFAOYSA-N 249.653 4.041 5 50 BIBA Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C 119661 NPAXPTHCUCUHPT-UHFFFAOYSA-N 236.318 4.017 5 50 BIBA in-vitro C[C@H](O)c1c2ccccc2cc2ccccc12 1593350 WRADANNQOTZBDC-NSHDSACASA-N 222.287 4.046 5 50 BIBA biogenic C[C@H](O)c1ccc2ccc3ccccc3c2c1 1594846 ZRWXPMQVCVDLPA-NSHDSACASA-N 222.287 4.046 5 50 BIBA C[C@@H](O)c1ccc2cc3ccccc3cc2c1 3132342 YVHJEBTVAVRWIP-LLVKDONJSA-N 222.287 4.046 5 50 BIBA in-vitro CC(=O)c1ccc2c(ccc3ccccc32)c1 1017275 CWILMKDSVMROHT-UHFFFAOYSA-N 220.271 4.196 5 50 BIBA in-vitro CC(=O)c1cc2ccccc2c2ccccc12 1043938 UIFAWZBYTTXSOG-UHFFFAOYSA-N 220.271 4.196 5 50 BIBA biogenic,in-vitro Cc1cnc2c3ccccc3c3ccccc3c2n1 59790217 DCPGBPKLXYETTA-UHFFFAOYSA-N 244.297 4.245 5 50 BIBA CC(C)(C)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1 56630 LXBUSXRSPLOXCP-UHFFFAOYSA-N 235.327 4.190 5 50 BIBA in-vitro Cc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 330087 UBQLCQJBQYBLHV-VOTSOKGWSA-N 239.274 4.074 5 50 BIBA CC[N+]1([C@@H]2C[C@H](C)CC(C)(C)C2)CCCCC1 1857801033 XMUBLAAVKYLELK-LSDHHAIUSA-N 238.439 4.222 5 50 BIBA OCc1ccc2ccc3cccc4ccc1c2c34 2143350 NGDMLQSGYUCLDC-UHFFFAOYSA-N 232.282 4.076 5 50 BIBA in-vitro c1ccc2c(c1)ccc1[nH]c3ccccc3c12 1701155 UGFOTZLGPPWNPY-UHFFFAOYSA-N 217.271 4.474 5 50 BIBA biogenic CC[C@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 4532627 LITYKTYFNCYGTC-NSHDSACASA-N 239.274 4.117 5 50 BIBA Cc1ccc([N+](=O)[O-])cc1/C=C/c1ccccc1 330207 VFYZQOBAULRYDE-CMDGGOBGSA-N 239.274 4.074 5 50 BIBA O=[N+]([O-])c1cc(Cl)ccc1Oc1ccccc1 466596 OJESLZHZRVDKCA-UHFFFAOYSA-N 249.653 4.041 5 50 BIBA O=[N+]([O-])/C=C/c1c2ccccc2cc2ccccc12 55263 GYOMWYPUMGJROJ-MDZDMXLPSA-N 249.269 4.240 5 50 BIBA O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)cc1 170244 GDEZSMXXDMVYHT-UHFFFAOYSA-N 249.653 4.041 5 50 BIBA in-vitro Oc1c2ccccc2cc2cnc3ccccc3c12 393032 JCWHGDHSPGRXLR-UHFFFAOYSA-N 245.281 4.247 5 50 BIBA C[C@H](O)c1cc2ccccc2c2ccccc12 6794767 NEARLFKSRGYLGW-NSHDSACASA-N 222.287 4.046 5 50 BIBA Clc1nc2ccccc2c2ccccc12 1427055 XHZTZKAXCPJABO-UHFFFAOYSA-N 213.667 4.041 5 50 BIBA Cn1c2ccccc2c(=S)c2ccccc21 5390097 CKLXEMOWJOCGGZ-UHFFFAOYSA-N 225.316 4.061 5 50 BIBA Cc1cccc(Sc2ccccc2[N+](=O)[O-])c1 2173465 CNOVPISYQSHYGM-UHFFFAOYSA-N 245.303 4.054 5 50 BIBA O=[N+]([O-])c1ccc(-c2cccc3ccccc23)cc1 113632859 POXDNMCSJKMAIR-UHFFFAOYSA-N 249.269 4.415 5 50 BIBA O=[N+]([O-])c1ccc(Oc2cccc(Cl)c2)cc1 609530 XEUAYIJJIQXNOO-UHFFFAOYSA-N 249.653 4.041 5 50 BIBA O=Cc1c2ccccc2c(Cl)c2ccccc12 165635 SHYBXXMECBHHFH-UHFFFAOYSA-N 240.689 4.459 5 50 BIBA in-vitro C[C@@H](O)c1ccc2ccc3ccccc3c2c1 5675217 ZRWXPMQVCVDLPA-LLVKDONJSA-N 222.287 4.046 5 50 BIBA CC[C@@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21 3131448 LITYKTYFNCYGTC-LLVKDONJSA-N 239.274 4.117 5 50 BIBA COc1ccc2nc3ccccc3c(Cl)c2c1 6667030 BGAMCDWSLKLEJQ-UHFFFAOYSA-N 243.693 4.050 5 50 BIBA Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1C 186564 XKNREFBTBZTJPH-UHFFFAOYSA-N 243.262 4.004 5 50 BIBA COc1cc2ccccc2c2ccccc12 2584050 BPGOLTXKNOSDMR-UHFFFAOYSA-N 208.260 4.002 5 50 BIBA CN(C)Cc1c2ccccc2cc2ccccc12 3167967 FICKEBFJBLMGHG-UHFFFAOYSA-N 235.330 4.055 5 50 BIBA COc1ccc2c(ccc3cc(OC)ccc32)c1 402498 FVLTYIFHOFYVKK-UHFFFAOYSA-N 238.286 4.010 5 50 BIBA C1=CC=CC(C2=CC=CC=CC=C2)=CC=C1 71785371 GKCWGXWVXCFPSH-UHFFFAOYSA-N 206.288 4.204 5 50 BIBA O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2 1841839 PIHGQKMEAMSUNA-UHFFFAOYSA-N 247.253 4.395 5 50 BIBA biogenic,in-vitro O=[N+]([O-])c1cc2cccc3ccc4cccc1c4c32 1850321 UISKIUIWPSPSAV-UHFFFAOYSA-N 247.253 4.492 5 50 BIBA in-vitro O=Cc1ccc2ccc3cccc4ccc1c2c34 1661349 RCYFOPUXRMOLQM-UHFFFAOYSA-N 230.266 4.397 5 50 BIBA in-vitro c1cc2c3c(c1)ccc1cccc(c13)CC2 1689793 WPCIUCNVWJNRCD-UHFFFAOYSA-N 204.272 4.092 5 50 BIBA OCc1c2ccccc2c(Cl)c2ccccc12 401404 ABDVUIRYSXXVKE-UHFFFAOYSA-N 242.705 4.139 5 50 BIBA O=[N+]([O-])c1ccc(Cl)cc1Oc1ccccc1 39202351 FLOSSOFFHITZOU-UHFFFAOYSA-N 249.653 4.041 5 50 BIBA CC(C)(C)c1ccc([N+](=O)[O-])c(C(C)(C)C)c1 345886 JNNREOROJIQYSA-UHFFFAOYSA-N 235.327 4.190 5 50 BIBA