smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N[C@H]1C(=O)NN(c2ccccc2)C1=O 222552270 YHRPDSRWEDJPTH-ZETCQYMHSA-N 191.190 -0.608 10 40 ABCB NC(=O)[C@H](N)Cc1ccc(O)c(O)c1 6525104 DXOJUCNAHCVBRU-ZCFIWIBFSA-N 196.206 -0.547 10 40 ABCB CNC=C1C(=O)OC(C)(C)OC1=O 100361475 CVYSDNOSZZRTER-UHFFFAOYSA-N 185.179 -0.074 10 40 ABCB NCCN1C(=O)CSC1=S 31934957 OMLLMPUDJZGIPU-UHFFFAOYSA-N 176.266 -0.195 10 40 ABCB CO/N=[N+](\[O-])C/[N+]([O-])=N/OC 19325269 GENZJLJESLZKOJ-PEPZGXQESA-N 164.121 -0.008 10 40 ABCB NC1=NNC(=O)/C1=C1\CCCN1 4626226 KXBZGQKUHYGTKY-SNAWJCMRSA-N 166.184 -0.974 10 40 ABCB [N-]=[N+]=C1CCCNC1=O 55169010 SHPIODBBHQGMOA-UHFFFAOYSA-N 125.131 -0.433 10 40 ABCB CC1=NC(=O)/C(=C\O)C(=O)N1 136021210 ZVHRUNSLGSHJLP-UHFFFAOYSA-N 154.125 -0.497 10 40 ABCB Cn1c(N)c(C=S)c(=O)n(C)c1=O 36438585 LXFXVHRJJLHYSV-UHFFFAOYSA-N 199.235 -0.986 10 40 ABCB [N-]=[N+]=C1N=CN=C1c1nc[nH]n1 17014314 GCNHJMIFEBTWOD-UHFFFAOYSA-N 161.128 -0.736 10 40 ABCB N[C@H](C(=O)O)c1cc(O)c(O)c(O)c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c1c[nH]c(=O)[nH]c1=O 18067011 ISRASIOMFZFEBJ-MDZDMXLPSA-N 183.171 -0.377 10 40 ABCB CCOC(=O)/C(=C/O)NC=O 197094313 RJBSOMXFPQSWKA-HYXAFXHYSA-N 159.141 -0.305 10 40 ABCB in-vitro C[C@@H]1O[C@H](C)C(=O)C1=O 15849047 PUVDDHUFFRRFMN-ZXZARUISSA-N 128.127 -0.068 10 40 ABCB O=C1NC(=S)NC(=O)C1=CC1CC1 5566673 YWPFYVBVXKFQLX-UHFFFAOYSA-N 196.231 -0.146 10 40 ABCB NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 1659924 DXOJUCNAHCVBRU-LURJTMIESA-N 196.206 -0.547 10 40 ABCB CC1(C)OC(=O)C(=CN)C(=O)O1 100053039 NBFFWEHAIAWVHY-UHFFFAOYSA-N 171.152 -0.335 10 40 ABCB CCO[C@@H]1OC(=O)C(=O)C1=O 1653813 LXMMOXKZFRDUTE-ZCFIWIBFSA-N 158.109 -0.956 10 40 ABCB C[C@H](O)C1=C(O)C=[S@](C)(=O)N=C1 218807397 ISYPVMGTOZXQOL-UJOLQPBBSA-N 189.236 -0.105 10 40 ABCB N[C@@H](C(=O)O)c1cc(O)c(O)c(O)c1 34061409 QQNNBCKCTFTQHF-ZCFIWIBFSA-N 199.162 -0.112 10 40 ABCB N[C@@H](C(=O)O)c1cc(O)c(O)cc1O 104394318 VMEJRJLTZIQIIJ-SSDOTTSWSA-N 199.162 -0.112 10 40 ABCB [N-]=[N+]=C1CNC(=O)N=C1O 5956545 LMVCXUQSILHPLZ-UHFFFAOYSA-N 140.102 -0.663 10 40 ABCB CO[C@@H]1C=C[C@](OC)(C(N)=O)O1 166148757 ABKFTDKOXOIKRE-CAHLUQPWSA-N 173.168 -0.627 10 40 ABCB Nc1ccc(NS(N)(=O)=O)cc1 19485800 DNETUDOCFOQUPO-UHFFFAOYSA-N 187.224 -0.116 10 40 ABCB NNC1=NC(=O)/C(=C/C(=O)O)S1 4807477 AJUZXGCTOUWVDH-UPHRSURJSA-N 187.180 -0.952 10 40 ABCB COC(=O)CN/C=C1\C(=O)NN=C1C 100925915 YDFQFQPZVMKMRR-UTCJRWHESA-N 197.194 -0.861 10 40 ABCB CO[C@@H]1OC[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]1O 4934379 IUFBNJFDBFSBMX-KVTDHHQDSA-N 189.171 -0.610 10 40 ABCB CO/C=C1\C(=O)NC(=O)N=C1O 85395433 XPQUGDCHGXKSRC-UHFFFAOYSA-N 170.124 -0.277 10 40 ABCB O=C1C(=O)[C@@H](O)C(=O)c2ccccc21 199602767 STBZOXWWPBKGDC-VIFPVBQESA-N 190.154 -0.004 10 40 ABCB N=C(N)/N=N/C(=N)N 17289784 GHSTWVSOBMTOQJ-BQYQJAHWSA-N 114.112 -0.774 10 40 ABCB [N-]=[N+]=C1N=NC=C1C(N)=O 17419165 BQSJKVZIMIYYKM-UHFFFAOYSA-N 137.102 -0.550 10 40 ABCB CN(C)/N=N/c1cn(C)c(=O)[nH]c1=O 18193921 AJDSAUKNRZFLTF-MDZDMXLPSA-N 197.198 -0.366 10 40 ABCB CCOC(=O)C(=O)C(C)=O 37632281 TYEPWEZRMUOMJT-UHFFFAOYSA-N 144.126 -0.292 10 40 ABCB [O-]/[N+](O)=N\O 253695195 DMNITBFQZYSTHM-UHFFFAOYSA-N 78.027 -0.273 10 40 ABCB in-vitro Cn1nnc([C@@H](O)CN=[N+]=[N-])n1 6816987 XHXZLDLJMKZLSC-VKHMYHEASA-N 169.148 -0.446 10 40 ABCB CCC1(C)NNC(=S)NN1 568082 RAUPDLVDTQBPSO-UHFFFAOYSA-N 160.246 -0.401 10 40 ABCB N[C@H]1Cc2cc(O)c(O)cc2OC1=O 77271090 QFDAWDIZHRDYLT-YFKPBYRVSA-N 195.174 -0.113 10 40 ABCB in-vitro CC(C)C1NNC(=S)NN1 4018014 MDMLOVBYKCZLKW-UHFFFAOYSA-N 160.246 -0.545 10 40 ABCB CC1=NNC(=O)/C1=C\N(C)C 12408521 JIAJDMKYKJUFSN-XQRVVYSFSA-N 153.185 -0.062 10 40 ABCB CC(=O)C(/N=N/c1nnn[nH]1)C(C)=O 104131542 FORHLHXZPYLRDS-BQYQJAHWSA-N 196.170 -0.170 10 40 ABCB C[C@H]1O[C@H](C)C(=O)C1=O 136386091 PUVDDHUFFRRFMN-QWWZWVQMSA-N 128.127 -0.068 10 40 ABCB [N-]=[N+]=N[C@@H]1CN[C@H](C(N)=O)C1 221098875 XWFQTALAAGUABU-IMJSIDKUSA-N 155.161 -0.488 10 40 ABCB C/C=C/C=C1C(=O)NC(=O)NC1=O 1556848 GBELLXFKNZGUHG-NSCUHMNNSA-N 180.163 -0.145 10 40 ABCB N=Nc1nc(NN)nc(NN)n1 4529970 FOQHZVKOISRJIO-UHFFFAOYSA-N 169.152 -0.895 10 40 ABCB CC1=NNC(=O)/C1=C/N(C)C 100206714 JIAJDMKYKJUFSN-GQCTYLIASA-N 153.185 -0.062 10 40 ABCB Nc1ccc(CC(=O)NCCO)cc1 37382917 LZBVKCKMWIKENQ-UHFFFAOYSA-N 194.234 -0.080 10 40 ABCB in-vitro Nc1ccc(-n2c(=O)[nH][nH]c2=O)cc1 19425274 BROWTRWEXZXSAD-UHFFFAOYSA-N 192.178 -0.564 10 40 ABCB in-vitro CC1(C)OC(=O)C(=[N+]=[N-])C(=O)O1 3957561 YRCVEMYVKSXPLM-UHFFFAOYSA-N 170.124 -0.507 10 40 ABCB [N-]=[N+]=NCC(N)=O 8034719 WOEYOUBBHRYDLG-UHFFFAOYSA-N 100.081 -0.218 10 40 ABCB in-vitro C[C@@H]1NC(=O)NC(=O)C1=S 100493018 LSQMQHRHCMXGGO-REOHCLBHSA-N 158.182 -0.416 10 40 ABCB COCC1=NNC(=O)/C1=C\N(C)C 12861279 DFBRUJFHRJONTA-XQRVVYSFSA-N 183.211 -0.436 10 40 ABCB Cn1nnc([C@H](O)CN=[N+]=[N-])n1 6816982 XHXZLDLJMKZLSC-GSVOUGTGSA-N 169.148 -0.446 10 40 ABCB [N-]=[N+]=CC(=O)CC[C@@H](N)C(=O)O 4521368 YCWQAMGASJSUIP-RXMQYKEDSA-N 171.156 -0.952 10 40 ABCB in-vitro O=C(O)C(=S)Cc1cn[nH]n1 4879414 XTRFPNCVKQYDHU-UHFFFAOYSA-N 171.181 -0.198 10 40 ABCB O=C(O)C(=CO)C(=O)O 104705181 ARLWNJVPRBPURR-UHFFFAOYSA-N 132.071 -0.403 10 40 ABCB COCC1=NNC(=O)/C1=C/N(C)C 32911437 DFBRUJFHRJONTA-GQCTYLIASA-N 183.211 -0.436 10 40 ABCB NCc1cc(N)c(O)c(CN)c1 225722800 DILCKKSJJVPBGY-UHFFFAOYSA-N 167.212 -0.108 10 40 ABCB Nc1ccc(-n2nnnc2O)cc1 19413983 OKAOEKKGMDHTRG-UHFFFAOYSA-N 177.167 -0.050 10 40 ABCB in-vitro NNCc1ccc(O)c(O)c1O 19168397 BARUGVIPWPSKOJ-UHFFFAOYSA-N 170.168 -0.233 10 40 ABCB in-vitro O=C1c2nonc2C(=O)c2nonc21 1017719 FSFXUWREVRKLTI-UHFFFAOYSA-N 192.090 -0.772 10 40 ABCB [N-]=[N+]=NC[C@@H](N)C(=O)O 5178954 CIFCKCQAKQRJFC-UWTATZPHSA-N 130.107 -0.291 10 40 ABCB in-vitro [N-]=[N+]=CC(=O)c1cnccn1 3882905 HJRTZAGBNMTNSO-UHFFFAOYSA-N 148.125 -0.040 10 40 ABCB CC1(C)NNC(=S)NN1 5727786 KMVDEJXQFPZXQA-UHFFFAOYSA-N 146.219 -0.791 10 40 ABCB COC(=O)C1=NC=NC1=[N+]=[N-] 104064910 ZSRKGYNUBWAMRZ-UHFFFAOYSA-N 152.113 -0.729 10 40 ABCB [N-]=[N+]=NC1=NN2NNN=C2C(N)=C1 104090163 GXLWLTPEDSFMJX-UHFFFAOYSA-N 179.147 -0.895 10 40 ABCB N[C@@H]1C(=O)NN(c2ccccc2)C1=O 222552213 YHRPDSRWEDJPTH-SSDOTTSWSA-N 191.190 -0.608 10 40 ABCB CC(=O)C(/N=N\c1nnn[nH]1)C(C)=O 104131537 FORHLHXZPYLRDS-FPLPWBNLSA-N 196.170 -0.170 10 40 ABCB CO[C@@H]1C=C[C@@](OC)(C(N)=O)O1 166148522 ABKFTDKOXOIKRE-FSPLSTOPSA-N 173.168 -0.627 10 40 ABCB C[C@@H](O)C1=C(O)C=[S@@](C)(=O)N=C1 218807149 ISYPVMGTOZXQOL-DAZVOFDJSA-N 189.236 -0.105 10 40 ABCB COC(=O)C(=[N+]=[N-])C(=O)OC 4984591 UFAZHCVBGMSJHS-UHFFFAOYSA-N 158.113 -0.997 10 40 ABCB CO[C@H]1C=C[C@](OC)(C(N)=O)O1 166148638 ABKFTDKOXOIKRE-IYSWYEEDSA-N 173.168 -0.627 10 40 ABCB O=C1NC(=S)N=C(O)/C1=C/NO 95470898 QVSKDNJGYPZTKK-UHFFFAOYSA-N 187.180 -0.780 10 40 ABCB O=CNN1C(=O)CSC1=S 1236468 IBDNQRCMTCGZDF-UHFFFAOYSA-N 176.222 -0.492 10 40 ABCB C[C@@H]1O[C@@H](C)C(=O)C1=O 136386042 PUVDDHUFFRRFMN-IMJSIDKUSA-N 128.127 -0.068 10 40 ABCB O=C1C(=O)[C@H](O)C(=O)c2ccccc21 519117 STBZOXWWPBKGDC-SECBINFHSA-N 190.154 -0.004 10 40 ABCB COC(=O)CN/C=C1/C(=O)NN=C1C 18068276 YDFQFQPZVMKMRR-ZZXKWVIFSA-N 197.194 -0.861 10 40 ABCB CN(N)/N=N/c1[nH]cnc1C(N)=O 5502620 XWFIERMHXBDFMK-ZHACJKMWSA-N 183.175 -0.687 10 40 ABCB CCO[C@H]1OC(=O)C(=O)C1=O 4974761 LXMMOXKZFRDUTE-LURJTMIESA-N 158.109 -0.956 10 40 ABCB [N-]=[N+]=C1C(=O)CCCC1=O 16137612 RYKJHLDHDQWHEK-UHFFFAOYSA-N 138.126 -0.021 10 40 ABCB [N-]=[N+]=CC(=O)C1(C(=O)C=[N+]=[N-])CC1 5837008 XEFLXSCUSQPHGX-UHFFFAOYSA-N 178.151 -0.494 10 40 ABCB C[C@@H](O)C1=C(O)C=[S@](C)(=O)N=C1 218807306 ISYPVMGTOZXQOL-KQDJYFMNSA-N 189.236 -0.105 10 40 ABCB N/C=C1\SC(=S)NC1=O 117979413 XYIWBFQEHFJEMF-UPHRSURJSA-N 160.223 -0.066 10 40 ABCB NC(=O)C(=O)NCc1ccccc1O 68604214 KBCXUDOTZWLXSL-UHFFFAOYSA-N 194.190 -0.506 10 40 ABCB O=C(O)CC(=S)C(=O)O 5112561 IGXYZVHWOLYWCE-UHFFFAOYSA-N 148.139 -0.084 10 40 ABCB CN(C)/N=N\c1cn(C)c(=O)[nH]c1=O 104165890 AJDSAUKNRZFLTF-KTKRTIGZSA-N 197.198 -0.366 10 40 ABCB COC(=O)c1c(C(=O)OC)c1=[N+]=[N-] 5409708 ZDPNAWRETCZMPR-UHFFFAOYSA-N 182.135 -0.734 10 40 ABCB N[C@H](C(=O)O)c1cc(O)c(O)cc1O 72191138 VMEJRJLTZIQIIJ-ZETCQYMHSA-N 199.162 -0.112 10 40 ABCB CN(C)/C=C1\C(=O)NC(=O)N(C)C1=O 219007656 WEYWCPFGISRBDH-SNAWJCMRSA-N 197.194 -0.860 10 40 ABCB CNC(=O)c1nc[nH]c1/N=N/N(C)N 5502722 YAISKKCLVGFVMQ-VAWYXSNFSA-N 197.202 -0.427 10 40 ABCB [N-]=[N+]=NCC(=O)c1c[nH]c(=O)[nH]c1=O 8034705 QWGHGQJMUGAQJR-UHFFFAOYSA-N 195.138 -0.444 10 40 ABCB in-vitro CN/C=C1\SC(NC(C)=O)=NC1=O 618254921 KCQXQXYKBYHLET-HYXAFXHYSA-N 199.235 -0.187 10 40 ABCB CO[C@H]1C=C[C@@](OC)(C(N)=O)O1 166148404 ABKFTDKOXOIKRE-VDTYLAMSSA-N 173.168 -0.627 10 40 ABCB Cn1nnn(-c2ccc(N)cc2)c1=O 141234305 KPTCXJBKFXXUQQ-UHFFFAOYSA-N 191.194 -0.452 10 40 ABCB CN(C)/C=C1/C=NNC1=O 29753652 DKNARJWAYOXLPT-PLNGDYQASA-N 139.158 -0.453 10 40 ABCB O=C1CC(=O)C(=O)CC1=O 136943269 AFUIDKJBMQWQIO-UHFFFAOYSA-N 140.094 -0.943 10 40 ABCB N=C(N)N=NC(=N)N 252517343 GHSTWVSOBMTOQJ-UHFFFAOYSA-N 114.112 -0.774 10 40 ABCB C1CN(/N=N\c2nnn[nH]2)CCO1 17105016 VPEULXVDDFRCAN-FLIBITNWSA-N 183.175 -0.469 10 40 ABCB CC1(C)C(=O)N2C(=O)CC(=O)N2C1=O 1613402 NIFHPGCTHPRFFA-UHFFFAOYSA-N 196.162 -0.945 10 40 ABCB O=C1NC=C2C(=O)NC=C12 102061230 SSIXDIVVMZXRMJ-UHFFFAOYSA-N 136.110 -0.986 10 40 ABCB COC(=O)/C=C1/SC(N)=NC1=O 14009998 LBJCXPYWDNQVEC-NSCUHMNNSA-N 186.192 -0.369 10 40 ABCB O=C1NC(=O)c2c1ccc(O)c2O 102996540 DJAFPKRFXCOYCY-UHFFFAOYSA-N 179.131 -0.019 10 40 ABCB in-vitro [N-]=[N+]=CC(=O)CCC(=O)C=[N+]=[N-] 5370960 YRDXWCJQMHHUTN-UHFFFAOYSA-N 166.140 -0.494 10 40 ABCB C[C@H](O)C1=C(O)C=[S@@](C)(=O)N=C1 218807218 ISYPVMGTOZXQOL-IXIIUGLYSA-N 189.236 -0.105 10 40 ABCB