smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=S(=O)(Cl)c1cc(-c2nc3ncc[nH]c-3n2)ccc1Cl 586926021 DRDANIMQZACJPT-UHFFFAOYSA-N 329.168 2.552 70 1 EFIF Nc1ccnc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc12 586926678 NYOAXMLFVRCDBY-UHFFFAOYSA-N 343.195 2.788 70 1 EFIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccnc(O)c3[nH]2)c1 587180305 HCJNNRGMGQEFRQ-UHFFFAOYSA-N 327.724 2.642 70 1 EFIF O=S(=O)(Cl)c1ccc(-c2nc3cnncc3[nH]2)cc1Cl 586926533 BCLZHTQTAJLUKN-UHFFFAOYSA-N 329.168 2.601 70 1 EFIF COc1ccc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc2n1 586928351 YAWVSZWIUHLRSB-UHFFFAOYSA-N 337.788 2.869 70 1 EFIF O=S(=O)(Cl)c1cc(-c2nc3cnncc3[nH]2)ccc1Cl 586926151 HXERLESXPVNOSF-UHFFFAOYSA-N 329.168 2.601 70 1 EFIF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1[C@@H]1C[C@@H]1[C@H](O)C3 217083370 OXVRLNJYIAVHGQ-CMOUGYSWSA-N 339.479 2.990 70 1 EFIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3nc(Cl)c[nH]c-3n2)c1 587178081 OYJHAHBMLZTQLE-UHFFFAOYSA-N 347.158 2.937 70 1 EFIF N=c1[nH]ccc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c12 586928028 WQWIWSOHDQWTLP-UHFFFAOYSA-N 343.195 2.618 70 1 EFIF COc1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2n1 587180920 QHKHHQHZSWWLLE-UHFFFAOYSA-N 341.751 2.945 70 1 EFIF Nc1cc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2cc1N 587177869 DCMDSWDIAPELOE-UHFFFAOYSA-N 340.767 2.706 70 1 EFIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3cnc(Cl)[nH]c-3n2)c1 587177854 CLRBBTCFDHFTNO-UHFFFAOYSA-N 347.158 2.937 70 1 EFIF O=C(Nc1ccc2c(c1)B(O)OC2)Nc1ccccc1C(F)(F)F 198758037 LUHYSMRYEBOZKA-UHFFFAOYSA-N 336.078 2.567 70 1 EFIF CCOC(=O)[C@@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)CCl 487829 GGWKIVZOKZBRKM-QGZVFWFLSA-N 334.803 2.570 70 1 EFIF biogenic Cc1cc(-c2nc3ncnc(Cl)c3[nH]2)ccc1S(=O)(=O)Cl 586928298 VCJKJQGRJXSIMS-UHFFFAOYSA-N 343.195 2.909 70 1 EFIF CCc1ccc(-c2nc3c(N)ccnc3[nH]2)cc1S(=O)(=O)Cl 586926931 HDXMOOALMUEUAJ-UHFFFAOYSA-N 336.804 2.697 70 1 EFIF O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(Br)ccn2c1 218608277 ZLHYCVSPBQALTO-HNNXBMFYSA-N 348.244 2.526 70 1 EFIF CC(C)(C(=O)c1coc2cc([N+](=O)[O-])ccc12)S(=O)(=O)Cl 587280225 OTRAPKLBJGLJNO-UHFFFAOYSA-N 331.733 2.871 70 1 EFIF O=C(N[C@H]1CN2CCC1CC2)c1cc2c(Br)cccn2c1 218608394 DKCVBAAMZABJON-AWEZNQCLSA-N 348.244 2.526 70 1 EFIF Cc1cc(-c2nc3nc(Cl)c[nH]c-3n2)ccc1S(=O)(=O)Cl 586928323 WOTNAPGUYNPQEY-UHFFFAOYSA-N 343.195 2.861 70 1 EFIF COc1nccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12 587181442 YYNMWKARHWOMSM-UHFFFAOYSA-N 341.751 2.945 70 1 EFIF O=S(=O)(Cl)c1ccc(-c2nc3ncc[nH]c-3n2)cc1Cl 586926772 FGMIEOFZUUNIQQ-UHFFFAOYSA-N 329.168 2.552 70 1 EFIF Cc1cc(-c2nc3cc(CO)ccc3[nH]2)ccc1S(=O)(=O)Cl 586927017 CBQRTQCGGXTQKW-UHFFFAOYSA-N 336.800 2.958 70 1 EFIF Cc1cc(-c2nc3cc(C(N)=O)ccc3[nH]2)ccc1S(=O)(=O)Cl 586927616 HXTYMNILQDEPCB-UHFFFAOYSA-N 349.799 2.565 70 1 EFIF O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2 204832521 VDOUVRSQYYECKR-UHFFFAOYSA-N 336.078 2.567 70 1 EFIF NC1=N[C@]2(CO1)c1cc(-c3cnc4[nH]ccc4c3)ccc1OCC21CC1 218009994 WAWSJFFWUYSZHD-HXUWFJFHSA-N 346.390 2.943 70 1 EFIF CC(C)Cc1ccc2c(c1)[C@@]1(COC(N)=N1)C1(COC1)C1(CCC1)O2 218008353 DRTDEDKNDXQLDZ-FQEVSTJZSA-N 342.439 2.757 70 1 EFIF COc1cncc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c12 587181075 QSHLAMSJDHNACD-UHFFFAOYSA-N 341.751 2.945 70 1 EFIF O=S(=O)(Cl)c1ccc(-c2nc3ccnc(O)c3[nH]2)cc1Cl 586927537 GKNBFNGOOYVDKP-UHFFFAOYSA-N 344.179 2.911 70 1 EFIF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)F)nc1 587917190 BOHOXOFMHULUHY-UHFFFAOYSA-N 325.748 2.802 70 1 EFIF Nc1ccnc2[nH]c(-c3cc(S(=O)(=O)F)ccc3Cl)nc12 587181236 WEHFRAIRGPXRHA-UHFFFAOYSA-N 326.740 2.519 70 1 EFIF Cc1cc(-c2nc3cc(C(=N)N)ccc3[nH]2)ccc1S(=O)(=O)Cl 586928319 WKESHUKXYWIIAP-UHFFFAOYSA-N 348.815 2.750 70 1 EFIF CCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1 36238056 YIJDPVLWVKAIMO-GFCCVEGCSA-N 337.363 2.772 70 1 EFIF O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(Br)cn2c1 218580605 ORGBVVXFCWAUEW-HNNXBMFYSA-N 348.244 2.526 70 1 EFIF CCc1ccc(-c2nc3cc(=N)[nH]cc3[nH]2)cc1S(=O)(=O)Cl 586927967 UQRFYZACYCMFAH-UHFFFAOYSA-N 336.804 2.527 70 1 EFIF NC1=N[C@@]2(CO1)c1cc(-c3cnc4[nH]ccc4c3)ccc1OCC21CC1 218009914 WAWSJFFWUYSZHD-FQEVSTJZSA-N 346.390 2.943 70 1 EFIF COc1cc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2cn1 587180554 KOIZECFZDVDNIC-UHFFFAOYSA-N 341.751 2.945 70 1 EFIF CN(C)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12 14299870 HWRKZNBGZMBBTP-UHFFFAOYSA-N 336.335 2.500 70 1 EFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cnncc3[nH]2)c1Cl 586928786 IZVDMVSQHHADGA-UHFFFAOYSA-N 343.195 2.909 70 1 EFIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3c(Cl)ncnc3[nH]2)c1 587177802 AGKMUWSXHSBCGN-UHFFFAOYSA-N 347.158 2.985 70 1 EFIF CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)F)ccc2O1 43640869 QNTSXHDLGUXANX-UHFFFAOYSA-N 335.356 2.567 70 1 EFIF O=S(=O)(Cl)c1cc(-c2nc3cncnc3[nH]2)ccc1Cl 586926015 DMKKVLDSTCOAOS-UHFFFAOYSA-N 329.168 2.601 70 1 EFIF COCCNC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1 218533034 GKUQCPKJGHJJLD-UHFFFAOYSA-N 329.335 2.532 70 1 EFIF N=c1[nH]ccc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c12 586927341 XFJVYXUQPMKQMN-UHFFFAOYSA-N 343.195 2.618 70 1 EFIF CC(C)NC(=O)[C@H](C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 43587274 KWFXYPNJNDWKCC-SECBINFHSA-N 339.335 2.543 70 1 EFIF O=S(=O)(Cl)c1cc(-c2nc3ccnc(O)c3[nH]2)ccc1Cl 586926522 LWODXANJXUPKNK-UHFFFAOYSA-N 344.179 2.911 70 1 EFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ncc[nH]c-3n2)c1Cl 586929117 PSVHEIABTBRACO-UHFFFAOYSA-N 343.195 2.861 70 1 EFIF N=c1cc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c2c[nH]1 586927611 PASFSFWVDUTPCX-UHFFFAOYSA-N 343.195 2.618 70 1 EFIF COc1cc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc2cn1 586928283 UPHXLWUVIMAFKV-UHFFFAOYSA-N 337.788 2.869 70 1 EFIF O=C(CCc1ccccc1)c1ccn(-c2ccc3c(c2)B(O)OC3)c1 221695235 ZLLYGSNSRXOVCM-UHFFFAOYSA-N 331.180 2.511 70 1 EFIF Nc1ccnc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc12 586928117 ZGILMTHZJPMQLO-UHFFFAOYSA-N 343.195 2.788 70 1 EFIF CC(C)(C)[Si](F)(CCn1cc(C[C@H](N)C(=O)O)nn1)C(C)(C)C 210632875 SAWSFRBZNMLAJW-LBPRGKRZSA-N 344.507 2.748 70 1 EFIF Cc1cc(-c2nc3cc(N)c(N)cc3[nH]2)ccc1S(=O)(=O)Cl 586928104 PXUHKQXRZWPHGN-UHFFFAOYSA-N 336.804 2.630 70 1 EFIF O=S(=O)(Cl)c1ccc(-c2nc3cncnc3[nH]2)cc1Cl 586928092 YMVNUBOJSDDATP-UHFFFAOYSA-N 329.168 2.601 70 1 EFIF CC(C)Cc1ccc2c(c1)[C@]1(COC(N)=N1)C1(COC1)C1(CCC1)O2 218008431 DRTDEDKNDXQLDZ-HXUWFJFHSA-N 342.439 2.757 70 1 EFIF COc1cncc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc12 586928387 YZBGLFLLRKYKRE-UHFFFAOYSA-N 337.788 2.869 70 1 EFIF O=C(Nc1ccc2c(c1)B(O)OC2)c1ccccc1-c1ccccc1 209127545 AYDPNTAPUBFUDI-UHFFFAOYSA-N 329.164 2.824 70 1 EFIF N=c1cc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c2c[nH]1 586926077 GJICWZUCYCJJOZ-UHFFFAOYSA-N 343.195 2.618 70 1 EFIF CC(C)(C)[Si](F)(CCn1cc(C[C@@H](N)C(=O)O)nn1)C(C)(C)C 210632895 SAWSFRBZNMLAJW-GFCCVEGCSA-N 344.507 2.748 70 1 EFIF Cc1cc(-c2nc3nc(Cl)ncc3[nH]2)ccc1S(=O)(=O)Cl 586927562 GYGOCBBAVUMZCO-UHFFFAOYSA-N 343.195 2.909 70 1 EFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3cncnc3[nH]2)c1Cl 586928544 CIAWNIZCVONLHL-UHFFFAOYSA-N 343.195 2.909 70 1 EFIF COc1nccc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(C)c3)nc12 586927205 DMTWKDKZYYZPEL-UHFFFAOYSA-N 337.788 2.869 70 1 EFIF Cc1cc(-c2nc3ncc(F)cc3[nH]2)ccc1S(=O)(=O)Cl 586928038 OLPRDEZOHMUERS-UHFFFAOYSA-N 325.752 3.000 70 1 EFIF CCCN[C@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1 36187758 ZRWGXXAMGVLDQT-NSHDSACASA-N 337.363 2.772 70 1 EFIF CCc1ccc(-c2nc3ccnc(O)c3[nH]2)cc1S(=O)(=O)Cl 586927533 OJVNGIDXDKITKL-UHFFFAOYSA-N 337.788 2.820 70 1 EFIF CCc1ccc(-c2nc3cc[nH]c(=N)c3[nH]2)cc1S(=O)(=O)Cl 586927889 SWEIHBZQANYDCG-UHFFFAOYSA-N 336.804 2.527 70 1 EFIF Cc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1S(=O)(=O)Cl 586927264 FATLEQUXKYOELJ-UHFFFAOYSA-N 349.799 2.565 70 1 EFIF