smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1cccc2nc3ccccc3c(N)c12 5422173 NDNCMVVGTGZIMI-UHFFFAOYSA-N 209.252 2.552 10 30 BFCC Cc1cccc(COc2cccnc2N)c1 131813 FCPZUKLALUTIIT-UHFFFAOYSA-N 214.268 2.551 10 30 BFCC Nc1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1 100242837 CKTWXAFQZGEACT-CYBMUJFWSA-N 238.290 2.547 10 30 BFCC CCN(C(=O)c1ccccc1)c1ccc(N)cc1 5316602 AODKHJGVTCIHMR-UHFFFAOYSA-N 240.306 2.936 10 30 BFCC Nc1ccc(OC(=O)NCc2ccccc2)cc1 91692498 PBUNDAGYJADMAU-UHFFFAOYSA-N 242.278 2.557 10 30 BFCC CC(C)(C)OC(=O)NC1CC(CCN=[N+]=[N-])C1 757175836 ZGOZNEOSVBWRTD-UHFFFAOYSA-N 240.307 2.990 10 30 BFCC [N-]=[N+]=NC[C@H](O)c1cccc(Br)c1 75456992 UCPQHFRJCZVWHZ-QMMMGPOBSA-N 242.076 2.793 10 30 BFCC in-vitro C[C@H]1CN[C@H](c2cc(Cl)ccc2O)C1 3705277 SODBIXBLSQETCO-XCBNKYQSSA-N 211.692 2.716 10 30 BFCC [N-]=[N+]=NCc1ccc(F)nc1Br 685939181 ACARCGQMCGDYOK-UHFFFAOYSA-N 231.028 2.794 10 30 BFCC CN1Cc2cc(O)c(O)cc2-c2ccccc21 21299011 ZSORNZVUSLQFTG-UHFFFAOYSA-N 227.263 2.715 10 30 BFCC Cc1nn(C)c(O)c1/N=N/c1ccccc1 17862581 BILMGVVKPKSFPR-OUKQBFOZSA-N 216.244 2.850 10 30 BFCC CCCCn1ccc2cc(O)c(O)cc21 45803092 ODEFWHTWLAESJT-UHFFFAOYSA-N 205.257 2.853 10 30 BFCC Cc1cc(O)c(O)cc1-c1cc(O)c(O)cc1C 5765134 XYSDSCUWKAPQBQ-UHFFFAOYSA-N 246.262 2.793 10 30 BFCC CC(C)=CC[C@@]12O[C@H]1C(=O)c1ccccc1C2=O 101660937 AJPHRWUGXPZXBM-GJZGRUSLSA-N 242.274 2.560 10 30 BFCC O=C1c2ccccc2C(=O)[C@@H]2CC=CC[C@@H]12 100488094 XPCZSIPRUSOJFO-VXGBXAGGSA-N 212.248 2.648 10 30 BFCC Oc1ccc2oc3c(c2c1O)CCCC3 96346942 RNDHOMFQVWNJQM-UHFFFAOYSA-N 204.225 2.723 10 30 BFCC [N-]=[N+]=NC[C@H](O)c1ccc(Br)cc1 38294240 ZTVZXBMAYVQBAK-QMMMGPOBSA-N 242.076 2.793 10 30 BFCC CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1CN=[N+]=[N-] 958659424 ICGGKAHHAHNSBC-QMMMGPOBSA-N 240.307 2.942 10 30 BFCC Cc1ccc(O)c(CNC(=O)OC(C)(C)C)c1 1329807835 ZDUZUWHXXVLIGU-UHFFFAOYSA-N 237.299 2.725 10 30 BFCC [N-]=[N+]=N[C@H]1C[C@H](C(=O)OCc2ccccc2)C1 307397903 XFJQEFMDTICDLK-XYPYZODXSA-N 231.255 2.819 10 30 BFCC [N-]=[N+]=NC[C@@H]1C[C@@H](c2ccccc2)CO1 407985922 RAWKLWJQUUAMRW-MNOVXSKESA-N 203.245 2.869 10 30 BFCC [N-]=[N+]=NC[C@@H](O)c1ccc(Br)cc1 38294239 ZTVZXBMAYVQBAK-MRVPVSSYSA-N 242.076 2.793 10 30 BFCC C[C@H]1CN[C@@H](c2cc(Cl)ccc2O)C1 3705279 SODBIXBLSQETCO-GMSGAONNSA-N 211.692 2.716 10 30 BFCC Nc1ncccc1OCc1ccc(Cl)cc1 34957972 JZCZYTJBQYMAAI-UHFFFAOYSA-N 234.686 2.896 10 30 BFCC CC(=O)N(c1ccc(N)cc1)C1CCCCC1 98090279 FHINQFXPJSRXCK-UHFFFAOYSA-N 232.327 2.954 10 30 BFCC O=C1c2ccccc2C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 104937717 CSZUOCIWGJGKHZ-WTTBSCSTSA-N 226.275 2.728 10 30 BFCC CCn1c(C)cc(C(=O)CN=[N+]=[N-])c1C 130737896 DVWDDDFYXDONNC-UHFFFAOYSA-N 206.249 2.618 10 30 BFCC CCCN1CCC[C@H](c2ccc(O)c(O)c2)C1 5833744 JBPMHBLMULBWFU-LBPRGKRZSA-N 235.327 2.687 10 30 BFCC COC(=O)[C@@H](Cc1ccc(Cl)cc1)N=[N+]=[N-] 97971476 QOGVQNIPJNZCCU-SECBINFHSA-N 239.662 2.734 10 30 BFCC in-vitro O=C(C(=O)C(F)(F)F)c1ccc(Cl)cc1 144555696 SYVFPWUIENKHKN-UHFFFAOYSA-N 236.576 2.654 10 30 BFCC Cc1nn(C)c(C)c1/N=N/c1c(C)nn(C)c1C 4323330 KTLZHPQQCOAZIJ-BUHFOSPRSA-N 246.318 2.803 10 30 BFCC [N-]=[N+]=N[C@H]1CCN(Cc2ccccc2)C1 34502120 KPXBMEKTAFSEQX-NSHDSACASA-N 202.261 2.571 10 30 BFCC in-vitro C/C(=C/c1ccc(N(C)C)cc1C)[N+](=O)[O-] 1567698 JVMSKGOQBHOVAB-NTMALXAHSA-N 220.272 2.699 10 30 BFCC CN(C)Cc1cc(Cl)c2cccnc2c1O 96336286 XDBJPIMUEMEJLT-UHFFFAOYSA-N 236.702 2.655 10 30 BFCC Cc1ccc(Oc2ccc(N)cc2)cn1 50211709 VEZQBTAGVFNOEX-UHFFFAOYSA-N 200.241 2.765 10 30 BFCC [N-]=[N+]=N[C@@H]1CCN(Cc2ccccc2)C1 34546130 KPXBMEKTAFSEQX-LLVKDONJSA-N 202.261 2.571 10 30 BFCC in-vitro CC(C)(C)OC(=O)N1CC(C)(C)[C@H]1CN=[N+]=[N-] 958659423 ICGGKAHHAHNSBC-MRVPVSSYSA-N 240.307 2.942 10 30 BFCC CC(C)(C)OC(=O)N1CC(CCN=[N+]=[N-])C1 1535990552 VTUWLDZCGSJGDB-UHFFFAOYSA-N 226.280 2.554 10 30 BFCC CSc1ncc(Br)s1 72192313 IRHQZZDYBHAEMW-UHFFFAOYSA-N 210.121 2.628 10 30 BFCC [N-]=[N+]=NCCCN1CCC(C(F)(F)F)CC1 82164352 GGGSLAWIBLRKJO-UHFFFAOYSA-N 236.241 2.961 10 30 BFCC CCOC(=O)C(/N=N/c1ccccc1)=C(\C)N 33940555 MWZFJJCRZIMLME-DVRQTUGZSA-N 233.271 2.524 10 30 BFCC [N-]=[N+]=NC[C@@H](O)c1cccc(Br)c1 75456989 UCPQHFRJCZVWHZ-MRVPVSSYSA-N 242.076 2.793 10 30 BFCC O=C1c2ccccc2C(=O)[C@H]2CC=CC[C@H]12 100488092 XPCZSIPRUSOJFO-RYUDHWBXSA-N 212.248 2.648 10 30 BFCC O=C1c2ccccc2C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 247704936 CSZUOCIWGJGKHZ-RBJBARPLSA-N 226.275 2.728 10 30 BFCC O=C1c2ccccc2C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 104937722 CSZUOCIWGJGKHZ-VDUILEQBSA-N 226.275 2.728 10 30 BFCC O=C1c2ccccc2C(=O)c2cc3c(cc21)CCC3 6117136 JADNYAGQPYPGAG-UHFFFAOYSA-N 248.281 2.951 10 30 BFCC COC(=O)[C@H](Cc1ccc(Cl)cc1)N=[N+]=[N-] 97971477 QOGVQNIPJNZCCU-VIFPVBQESA-N 239.662 2.734 10 30 BFCC in-vitro CC(=O)N1CC[C@H](N=[N+]=[N-])c2ccccc21 685939401 RCHNBDDOJZRXLU-JTQLQIEISA-N 216.244 2.795 10 30 BFCC Nc1c2ccccc2nc2ccc(O)cc12 5934980 IAPGOFICYOCHPX-UHFFFAOYSA-N 210.236 2.676 10 30 BFCC Cc1nc2c(CN3CCCCC3)c(O)ccc2[nH]1 15722381 ZKIIUWAJKUSXNE-UHFFFAOYSA-N 245.326 2.563 10 30 BFCC in-vitro Nc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1 137110 CKTWXAFQZGEACT-ZDUSSCGKSA-N 238.290 2.547 10 30 BFCC CC(C)=CC[C@]12O[C@H]1C(=O)c1ccccc1C2=O 15169564 AJPHRWUGXPZXBM-LSDHHAIUSA-N 242.274 2.560 10 30 BFCC biogenic Oc1ccc(C2C=CC=CC=C2)cc1O 39096194 PIQSYNNVCSBTKQ-UHFFFAOYSA-N 200.237 2.864 10 30 BFCC Cc1nn(C)c(O)c1/N=N/c1ccc(F)cc1 4389924 RHXAEYJWZWLDEO-BUHFOSPRSA-N 234.234 2.989 10 30 BFCC CC(C)OC(=O)CCCc1ccc(N)cc1 33611512 FWVZCPVWNAKKJH-UHFFFAOYSA-N 221.300 2.543 10 30 BFCC CC(C)=CC[C@@]12O[C@@H]1C(=O)c1ccccc1C2=O 15169562 AJPHRWUGXPZXBM-CABCVRRESA-N 242.274 2.560 10 30 BFCC biogenic CC(=O)Nc1ccc(/N=N/c2ncc[nH]2)cc1 5197148 KWWZMTLDAQHYAR-FOCLMDBBSA-N 229.243 2.784 10 30 BFCC C[C@H]1C[C@H](N=[N+]=[N-])c2ccsc2S1(=O)=O 238850938 DKQZLHHLYVLPLF-FSPLSTOPSA-N 243.313 2.665 10 30 BFCC CCc1cccc2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21 216194122 YBYRARMSNPLHJJ-VHRBIJSZSA-N 243.306 2.787 10 30 BFCC Oc1ccc(Cc2ccccc2)cc1O 29571161 HCSSDUQWTFKBLY-UHFFFAOYSA-N 200.237 2.689 10 30 BFCC [N-]=[N+]=NC[C@H]1CCN(Cc2ccccc2)C1 34574888 DESHGKSSGZCOSZ-GFCCVEGCSA-N 216.288 2.819 10 30 BFCC in-vitro O=C(c1ccccc1)c1sccc1O 21993588 GYVVEUKUJWNODN-UHFFFAOYSA-N 204.250 2.685 10 30 BFCC Nc1ccc2c(N)c3ccccc3nc2c1 27556185 AMOPBNMABDFREG-UHFFFAOYSA-N 209.252 2.552 10 30 BFCC C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N=[N+]=[N-] 201540326 KFTLPVTWOVYDOA-HTQZYQBOSA-N 226.280 2.552 10 30 BFCC CN(Cc1ccccc1O)C(=O)OC(C)(C)C 83502127 CGBYTQAMAYIGTO-UHFFFAOYSA-N 237.299 2.759 10 30 BFCC in-vitro Cc1ccc(N)cc1Cc1ccc(N)cc1 33609011 SJGGHASKJNUCMZ-UHFFFAOYSA-N 212.296 2.750 10 30 BFCC C[C@@H]1CN[C@H](c2cc(Cl)ccc2O)C1 3705276 SODBIXBLSQETCO-XVKPBYJWSA-N 211.692 2.716 10 30 BFCC Cc1nc2ccc(N=NN(C)O)cc2s1 255991497 OAJTXIOHROINGH-UHFFFAOYSA-N 222.273 2.924 10 30 BFCC CCOP(=O)(CCCN=[N+]=[N-])OCC 34542348 UQFBMEBPBDKNCW-UHFFFAOYSA-N 221.197 2.953 10 30 BFCC COc1ccc2c(c1)[C@H](N=[N+]=[N-])CCO2 95829680 RCIWVOZVKRUZPM-SECBINFHSA-N 205.217 2.829 10 30 BFCC in-vitro c1csc(Sc2nccs2)n1 32234753 FJHMSXKNZYCLRN-UHFFFAOYSA-N 200.313 2.751 10 30 BFCC COC(=O)C(=C(C)C)c1ccc(N(C)C)cc1 136619 ZNVKBXBLBSCHDQ-UHFFFAOYSA-N 233.311 2.719 10 30 BFCC [N-]=[N+]=NC[C@@H]1C[C@H](c2ccccc2)CO1 407985925 RAWKLWJQUUAMRW-QWRGUYRKSA-N 203.245 2.869 10 30 BFCC CCCN(CCC)CCc1ccc(O)c(O)c1 2539818 LMYSNFBROWBKMB-UHFFFAOYSA-N 237.343 2.762 10 30 BFCC CN1C=C[C@@H](CN=Nc2ccccc2)N(C)C1=O 255975820 HCANMDYPWIVMMB-LBPRGKRZSA-N 244.298 2.650 10 30 BFCC CCOC(=O)[C@@H](N=[N+]=[N-])c1ccccc1 100219896 CWQPOTDTAIESNU-VIFPVBQESA-N 205.217 2.601 10 30 BFCC O=C1c2ccccc2C(=O)C1c1ccccc1F 100394619 SCNCZXQJFFHMNP-UHFFFAOYSA-N 240.233 2.989 10 30 BFCC C[C@@H]1CN[C@@H](c2cc(Cl)ccc2O)C1 3705278 SODBIXBLSQETCO-OIBJUYFYSA-N 211.692 2.716 10 30 BFCC CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1CN=[N+]=[N-] 708113042 JILQIELFYMAFFC-RKDXNWHRSA-N 240.307 2.990 10 30 BFCC CN1C=C[C@H](CN=Nc2ccccc2)N(C)C1=O 255975819 HCANMDYPWIVMMB-GFCCVEGCSA-N 244.298 2.650 10 30 BFCC CCCN1CCC[C@@H](c2ccc(O)c(O)c2)C1 5833832 JBPMHBLMULBWFU-GFCCVEGCSA-N 235.327 2.687 10 30 BFCC [N-]=[N+]=NCc1cn2cc(Cl)ccc2n1 48760376 MFQOIWNEQLLSCI-UHFFFAOYSA-N 207.624 2.798 10 30 BFCC in-vitro CC(=O)c1c(C)oc2cc(O)c(O)c(C)c12 39098287 NEKUUZOQIYKJQQ-UHFFFAOYSA-N 220.224 2.663 10 30 BFCC Oc1cccc(-c2ccccc2F)c1O 13546449 ULMWGNHKXSCQJZ-UHFFFAOYSA-N 204.200 2.904 10 30 BFCC [N-]=[N+]=N[C@@H]1CCc2c1cccc2[N+](=O)[O-] 685945675 APDDTJLQEMSCPG-MRVPVSSYSA-N 204.189 2.892 10 30 BFCC Nc1ccc(-n2ncc3ccccc32)cc1 50523788 AQQPNMUWIKGWGI-UHFFFAOYSA-N 209.252 2.608 10 30 BFCC in-vitro CC(=O)N1CC[C@@H](N=[N+]=[N-])c2ccccc21 685939402 RCHNBDDOJZRXLU-SNVBAGLBSA-N 216.244 2.795 10 30 BFCC O=C(c1ccccc1)c1cccc2c1NCC2 112743 ZZOVZJBWXVZVLN-UHFFFAOYSA-N 223.275 2.886 10 30 BFCC [N-]=[N+]=NC[C@@H]1CCN(Cc2ccccc2)C1 34574889 DESHGKSSGZCOSZ-LBPRGKRZSA-N 216.288 2.819 10 30 BFCC in-vitro [N-]=[N+]=NCc1csc(Br)n1 1536058340 UXGBWVOCKXLUNX-UHFFFAOYSA-N 219.067 2.716 10 30 BFCC CN(CCN=[N+]=[N-])Cc1cccc(F)c1 42415852 ZIMGWCIDEGATPT-UHFFFAOYSA-N 208.240 2.568 10 30 BFCC CCC(=O)c1cc(C(C)(C)C)cc(CN)c1O 5818751 PMXICBGNGPDDAW-UHFFFAOYSA-N 235.327 2.741 10 30 BFCC COc1ccc(/N=N/c2c(C)nn(C)c2O)cc1 17120024 AJKBCNTWPSGUSQ-BUHFOSPRSA-N 246.270 2.858 10 30 BFCC Nc1ncccc1OCc1c(F)cccc1F 38436296 LBZQPIOLPBOVRI-UHFFFAOYSA-N 236.221 2.521 10 30 BFCC CN(C)c1ccc(/N=N\c2cccc[n+]2C)cc1 34349867 XOHQNMQTOOLXSR-UHFFFAOYSA-N 241.318 2.993 10 30 BFCC Clc1ccc(/N=N/N2CCOCC2)cc1 18044250 RHFHRWXJGBDBAA-OUKQBFOZSA-N 225.679 2.671 10 30 BFCC Nc1ccc(OC2CCN(C3CCC3)CC2)cc1 59815086 CKZDBHBPTICGST-UHFFFAOYSA-N 246.354 2.665 10 30 BFCC Oc1cccc(Oc2ccccc2)c1O 6116107 HLRZKIOOLGZAFC-UHFFFAOYSA-N 202.209 2.890 10 30 BFCC O=C1c2ccccc2C(=O)[C@@H]2CC=CC[C@H]12 100488090 XPCZSIPRUSOJFO-TXEJJXNPSA-N 212.248 2.648 10 30 BFCC N=C(N)/N=N/C=C/C=C/c1ccccc1 4336493 NWNHWCUALUEOJH-NZGSADGTSA-N 200.245 2.559 10 30 BFCC COc1ccc(N2CCC(=O)CC2)cc1Cl 19483049 QHAVBQDOFKTXRC-UHFFFAOYSA-N 239.702 2.518 10 30 BFCC [N-]=[N+]=NCCCCOc1cccc(N)c1 2265385692 FAJCPKKOPUKCHA-UHFFFAOYSA-N 206.249 2.738 10 30 BFCC CC(C)=CC[C@]12O[C@@H]1C(=O)c1ccccc1C2=O 101660940 AJPHRWUGXPZXBM-HUUCEWRRSA-N 242.274 2.560 10 30 BFCC CN(C)c1cccc(OCCCN=[N+]=[N-])c1 42416336 VEQPALSZAUCKLR-UHFFFAOYSA-N 220.276 2.832 10 30 BFCC in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CN=[N+]=[N-])C1 89157314 PTMNEPYVVSTIQT-DTWKUNHWSA-N 240.307 2.990 10 30 BFCC