smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features [N-]=[N+]=NCc1ccc(I)c(Cl)c1 216713559 UEDTXXJIRZVBPJ-UHFFFAOYSA-N 293.495 3.755 10 30 CHCC CCCN1CCC[C@@H](c2cccc3c2ccn3C)C1 33885039 ALPIXNINLYCBEI-CQSZACIVSA-N 256.393 3.768 10 30 CHCC Nc1[nH]nc(C2CC2)c1/N=N/c1ccc(Cl)cc1 13122073 ZBXJKKQONGMFPR-BMRADRMJSA-N 261.716 3.938 10 30 CHCC FC(F)(F)c1ccc(Cl)c(/N=N/N2CCOCC2)c1 75137 KJMPBXGDXXEWKT-WUKNDPDISA-N 293.676 3.690 10 30 CHCC C[C@@H](c1cccc(-c2ccccc2)c1O)[N+](C)(C)C 141628363 ZBLKUEPOVYVWRG-ZDUSSCGKSA-O 256.369 3.826 10 30 CHCC CCO/C=C1\SC(=S)N(c2ccc(Cl)cc2)C1=O 4376914 SZTMNJDMIVYIMN-YFHOEESVSA-N 299.804 3.583 10 30 CHCC Cc1cc(C)n(-c2ccc(-n3c(C)ccc3C)cc2)n1 109969 NBKASKSZINFQQR-UHFFFAOYSA-N 265.360 3.897 10 30 CHCC Cc1cccc2c1-c1ccc3c(c1C(=O)C2=O)[C@H](C)CO3 32257003 JMXFLOABLLRSQQ-SNVBAGLBSA-N 278.307 3.537 10 30 CHCC CC1=C2C=CN(C)C(C)=C2C=C2c3cc(O)ccc3N(C)[C@@H]21 141701992 AFZZTMPKBKFAQN-LJQANCHMSA-N 292.382 3.657 10 30 CHCC Nc1ncccc1OCc1c(Cl)cccc1Cl 13607783 YRERGCGMZKIMTL-UHFFFAOYSA-N 269.131 3.550 10 30 CHCC COc1ccc2c(c1)C/C(=C\c1ccc(N(C)C)cc1)N2 205062633 FAVBSPUCEKWPIJ-XNTDXEJSSA-N 280.371 3.770 10 30 CHCC Cc1ccc2c(c1)N[C@H](c1ccc(N(C)C)cc1)O2 145079 UXVPRBJABPZLAA-INIZCTEOSA-N 254.333 3.564 10 30 CHCC COc1ccc([C@H](N)c2ccc3ccccc3c2O)cc1 32098993 TYGFEXYYRRUKID-KRWDZBQOSA-N 279.339 3.602 10 30 CHCC Cc1nn(C)c(O)c1/N=N/c1ccc(Br)cc1 100381734 QQXTWFOBHFUQOG-BUHFOSPRSA-N 295.140 3.612 10 30 CHCC CN(c1ccc(N)cc1)c1ccc(Br)cc1 259377395 VTYWTSXLOPAPIL-UHFFFAOYSA-N 277.165 3.799 10 30 CHCC COc1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1N 256091180 UXLCBMUEIPAQSZ-UHFFFAOYSA-N 272.264 3.601 10 30 CHCC CN(C)c1ccc(N=Nc2ccc(CO)cc2)cc1 606515236 WUMZFIZAWKBRHG-UHFFFAOYSA-N 255.321 3.660 10 30 CHCC Nc1ccc(Oc2c(Cl)cncc2Cl)cc1 141477878 KGDXOLFZWRSQIQ-UHFFFAOYSA-N 255.104 3.763 10 30 CHCC O=[N+]([O-])c1ccc(/N=N/c2ccccc2)c([N+](=O)[O-])c1 95934335 ZZGHYYQHGJJQGC-BUHFOSPRSA-N 272.220 3.918 10 30 CHCC Cc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1N 111895428 YIRVXTSCTZTERY-FOCLMDBBSA-N 256.265 3.901 10 30 CHCC CC(C)(C)c1ccc(COc2cccnc2N)cc1 131802 NCWFFAQNEXQRAL-UHFFFAOYSA-N 256.349 3.540 10 30 CHCC N[C@@H](c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O 32098980 JDSGKWNUQQREKT-INIZCTEOSA-N 294.310 3.502 10 30 CHCC CC(C)(C)OC(=O)N1CCC[C@@H](CCN=[N+]=[N-])CC1 958659428 YYHQRJXMYKADNG-NSHDSACASA-N 268.361 3.724 10 30 CHCC Cc1ccc(C)n1-c1ccc(-c2csnn2)cc1 106590 DQAGFPLBBSAUOE-UHFFFAOYSA-N 255.346 3.613 10 30 CHCC COc1ccc2c(c1)C(=O)c1sc3ccccc3c1C2=O 32273123 URRFYAHBDNTBNJ-UHFFFAOYSA-N 294.331 3.685 10 30 CHCC COc1ccc([C@@H](N)c2ccc3ccccc3c2O)cc1 32098992 TYGFEXYYRRUKID-QGZVFWFLSA-N 279.339 3.602 10 30 CHCC CSC1=NC(=O)C(=Cc2ccc(SC)cc2)S1 2265279140 NLRZYSMXEAITEV-UHFFFAOYSA-N 281.427 3.742 10 30 CHCC CC(C)(C)OC(=O)N1CCC[C@H](CCN=[N+]=[N-])CC1 958659427 YYHQRJXMYKADNG-LLVKDONJSA-N 268.361 3.724 10 30 CHCC N[C@H](c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O 32098981 JDSGKWNUQQREKT-MRXNPFEDSA-N 294.310 3.502 10 30 CHCC CN(C)c1ccc([C@H]2Nc3cc(Cl)ccc3O2)cc1 144505 HNYCRXQYPMBBDK-HNNXBMFYSA-N 274.751 3.909 10 30 CHCC Nc1ccc(Nc2ccc(OC(F)(F)F)cc2)cc1 34964548 POWBCJNWNHXWLC-UHFFFAOYSA-N 268.238 3.911 10 30 CHCC in-vitro Cc1ccc2c(c1)O[C@@H](c1ccc(N(C)C)cc1)N2 145067 WPNQMQZQNCJKBY-INIZCTEOSA-N 254.333 3.564 10 30 CHCC Nc1ccc(-n2c3ccccc3c3ccncc32)cc1 13282587 CKJBUSARXRFUDR-UHFFFAOYSA-N 259.312 3.761 10 30 CHCC in-vitro Cc1nn(C)c(O)c1/N=N/c1ccc(C(C)C)cc1 4389861 HTEIXUONNICXQI-FOCLMDBBSA-N 258.325 3.973 10 30 CHCC CCCCNc1cccc2c1C(=O)c1ccccc1C2=O 5315616 AHOSCUOPPDQVDR-UHFFFAOYSA-N 279.339 3.674 10 30 CHCC CN(C)c1ccc([C@@H]2Nc3ccccc3S2)cc1 137230 UZXBDGBDHBUIPZ-OAHLLOKOSA-N 256.374 3.969 10 30 CHCC N[C@@H](c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12 32098968 SLICVRAONQFXJD-KRWDZBQOSA-N 294.310 3.502 10 30 CHCC S=C(NNc1ccccc1)Nc1ccccc1Cl 172015 QKCFHKHMXYSFCU-UHFFFAOYSA-N 277.780 3.654 10 30 CHCC FC(F)(F)c1cc(-c2ccc(-n3cccc3)cc2)[nH]n1 136319 SYVPNPZKMHLGOE-UHFFFAOYSA-N 277.249 3.886 10 30 CHCC CC1=C2C=CN(C)C(C)=C2C=C2c3cc(O)ccc3N(C)[C@H]21 141702117 AFZZTMPKBKFAQN-IBGZPJMESA-N 292.382 3.657 10 30 CHCC Cc1cccc2c1-c1ccc3c(c1C(=O)C2=O)[C@@H](C)CO3 32257005 JMXFLOABLLRSQQ-JTQLQIEISA-N 278.307 3.537 10 30 CHCC CCCn1cc2c3c(cccc31)[C@H]1C[C@@H](C)CN(C#N)[C@@H]1C2 5139238 SSHXAWUVFBJJMN-MZMPZRCHSA-N 293.414 3.882 10 30 CHCC CCCN1CCC[C@H](c2cccc3c2ccn3C)C1 33885038 ALPIXNINLYCBEI-AWEZNQCLSA-N 256.393 3.768 10 30 CHCC [N-]=[N+]=N[C@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 685939303 CMHWCZIUNOQACZ-HNNXBMFYSA-N 286.379 3.511 10 30 CHCC Nc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 22146924 BKDOLJNIDBPTJO-UHFFFAOYSA-N 280.249 3.540 10 30 CHCC Oc1ccc2ccccc2c1[C@@H]1NCCc2ccccc21 32099112 COTUWXPUIXXECS-LJQANCHMSA-N 275.351 3.781 10 30 CHCC [N-]=[N+]=N[C@@H]1CCOc2ccc(Br)cc21 307110487 LWEIFJJDVQZGCN-MRVPVSSYSA-N 254.087 3.583 10 30 CHCC O=c1c(/N=N/c2ccccc2)c(O)[nH]c2ccccc12 5425446 XCFGSTMILLZSFI-ISLYRVAYSA-N 265.272 3.649 10 30 CHCC CC(C)[C@@]1(CN=[N+]=[N-])CCCN(C(=O)OC(C)(C)C)C1 299805300 HNPNVFXYVYDWMB-CQSZACIVSA-N 282.388 3.970 10 30 CHCC CSc1ccc(/N=N/c2c(C)nn(C)c2O)cc1 13123011 MIZBXKRZQHRITA-BUHFOSPRSA-N 262.338 3.571 10 30 CHCC CN(C)c1ccc([C@@H]2Nc3ccccc3O2)c(Cl)c1 144605 HQEWCFYOHCPQHW-OAHLLOKOSA-N 274.751 3.909 10 30 CHCC COc1ccccc1/N=N/c1cc(C)c(N)cc1N 33607521 JTSWLGGYQUENRK-ISLYRVAYSA-N 256.309 3.583 10 30 CHCC N[C@H](c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12 32098969 SLICVRAONQFXJD-QGZVFWFLSA-N 294.310 3.502 10 30 CHCC CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2 5140626 GQXCVTPPQVJMIF-UHFFFAOYSA-N 268.360 3.515 10 30 CHCC COC(=O)c1cc(-n2c(C)ccc2C)ccc1Cl 8413212 CCBLBEFVSDJZQZ-UHFFFAOYSA-N 263.724 3.534 10 30 CHCC CN(C)c1ccc([C@H]2Nc3ccccc3O2)c(Cl)c1 144600 HQEWCFYOHCPQHW-HNNXBMFYSA-N 274.751 3.909 10 30 CHCC Nc1ccc(Oc2c(Cl)cccc2Cl)nc1 166489 YNVFZWPRJYWBOP-UHFFFAOYSA-N 255.104 3.763 10 30 CHCC CCN1C=C/C(=C/c2cccc[n+]2CC)c2ccccc21 199889311 XGMYPNDHMGJDGJ-UHFFFAOYSA-N 277.391 3.888 10 30 CHCC [N-]=[N+]=NCc1ccc(-c2ccccc2C(=O)O)cc1 137991579 YZZMRXRBOGEUQD-UHFFFAOYSA-N 253.261 3.862 10 30 CHCC CC1=NN(c2ccccc2)C(=O)[C@H]1N=Nc1ccccc1 254010898 XCKGFJPFEHHHQA-HNNXBMFYSA-N 278.315 3.562 10 30 CHCC CC(C)[C@]1(CN=[N+]=[N-])CCCN(C(=O)OC(C)(C)C)C1 299805299 HNPNVFXYVYDWMB-AWEZNQCLSA-N 282.388 3.970 10 30 CHCC Oc1ccc(/N=N/c2ccccc2)cc1CN1CCOCC1 20413609 TWUJMWDGLQLHCO-VHEBQXMUSA-N 297.358 3.640 10 30 CHCC Cc1nn(C)c(O)c1/N=N/c1ccc(C(F)(F)F)cc1 4323468 WMKRFVQHSHAAMC-WUKNDPDISA-N 284.241 3.868 10 30 CHCC CCOC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C 111215 WGWQKBOKWUZMSO-UHFFFAOYSA-N 277.751 3.924 10 30 CHCC Cc1ccc(C)n1-c1ccc(OC(F)(F)F)cc1 111137 HNAQUEANQVJFFD-UHFFFAOYSA-N 255.239 3.993 10 30 CHCC Nc1[nH]nc(C2CC2)c1/N=N/c1ccccc1Cl 4344596 LHIPSNFVGAVHHV-BMRADRMJSA-N 261.716 3.938 10 30 CHCC CSC1=NC(=O)C(=CC=Cc2ccccc2)S1 2265276253 CDGMDJBJBYPPBN-UHFFFAOYSA-N 261.371 3.576 10 30 CHCC CN(C)c1ccc(/N=N/c2cccc3c[n+]([O-])ccc23)cc1 5317974 XCAJXZHVJXKEIC-VHEBQXMUSA-N 292.342 3.955 10 30 CHCC O=C1c2ccc(C(F)(F)F)cc2C(=O)[C@@H]1c1ccccc1 3623306 XTPSGNQJWNLNMG-CYBMUJFWSA-N 290.240 3.868 10 30 CHCC O=C1c2ccc(C(F)(F)F)cc2C(=O)[C@H]1c1ccccc1 3623302 XTPSGNQJWNLNMG-ZDUSSCGKSA-N 290.240 3.868 10 30 CHCC CCCCOC(=O)c1ccc(C)c(/N=N/N(C)C)c1 33873664 CVAOEYGITNFKTR-FOCLMDBBSA-N 263.341 3.512 10 30 CHCC Cc1ccccc1N=Nc1ccc(NC(=O)C(=O)O)c(C)c1 606525428 QLZLWVQIBOVHTH-UHFFFAOYSA-N 297.314 3.742 10 30 CHCC COc1ccc(N=Nc2cnc(N)nc2-c2ccco2)cc1 254305284 DMJLEKDGSXFIOT-UHFFFAOYSA-N 295.302 3.743 10 30 CHCC [N-]=[N+]=N[C@@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 685939304 CMHWCZIUNOQACZ-OAHLLOKOSA-N 286.379 3.511 10 30 CHCC COc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1O 196710013 HQWMTQCZMHFGLL-UHFFFAOYSA-N 252.354 3.701 10 30 CHCC CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)c(Cl)c1 12369252 YBMZSLAEMRUDNV-ZROIWOOFSA-N 298.773 3.899 10 30 CHCC CCCCN(CCCC)CCc1ccc(O)c(O)c1 62564716 CQYLRKNQTZZQMY-UHFFFAOYSA-N 265.397 3.543 10 30 CHCC COc1ccc(Br)cc1SCCN=[N+]=[N-] 2265383613 FJNDKYILTQYRDF-UHFFFAOYSA-N 288.170 3.860 10 30 CHCC Cc1[nH]c2ccccc2c1/C=C1\C(=O)Nc2ccccc21 12340471 BYGSXWHCGYRDFF-GDNBJRDFSA-N 274.323 3.969 10 30 CHCC Oc1ccc2ccccc2c1[C@H]1NCCc2ccccc21 32099113 COTUWXPUIXXECS-IBGZPJMESA-N 275.351 3.781 10 30 CHCC [N-]=[N+]=N[C@H]1CCOc2ccc(Br)cc21 306451728 LWEIFJJDVQZGCN-QMMMGPOBSA-N 254.087 3.583 10 30 CHCC CN(C)c1ccc([C@H]2Nc3ccccc3S2)cc1 137227 UZXBDGBDHBUIPZ-HNNXBMFYSA-N 256.374 3.969 10 30 CHCC Nc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 35407654 LVCVGGJWYNNAQB-UHFFFAOYSA-N 295.264 3.932 10 30 CHCC Cc1ccc2c(c1)N[C@@H](c1ccc(N(C)C)cc1)O2 145075 UXVPRBJABPZLAA-MRXNPFEDSA-N 254.333 3.564 10 30 CHCC COc1ccc(Nc2cccc(Cl)c2)c(C(=O)O)c1 99642 XIOQXUPGFMFNOF-UHFFFAOYSA-N 277.707 3.790 10 30 CHCC C[C@H](c1cccc(-c2ccccc2)c1O)[N+](C)(C)C 141628557 ZBLKUEPOVYVWRG-CYBMUJFWSA-O 256.369 3.826 10 30 CHCC Cc1cc(-c2nnc(C(F)(F)F)o2)ccc1-n1cccc1 81548 GVYGEFYYNIFITI-UHFFFAOYSA-N 293.248 3.855 10 30 CHCC CN(C)c1ccc([C@@H]2Nc3cc(Cl)ccc3O2)cc1 144506 HNYCRXQYPMBBDK-OAHLLOKOSA-N 274.751 3.909 10 30 CHCC Cc1nn(C)c(O)c1/N=N/c1ccc(Cl)cc1 4323469 GFKJLEZNPCADRG-BUHFOSPRSA-N 250.689 3.503 10 30 CHCC [N-]=[N+]=N[C@H](C(=O)OCc1ccccc1)c1ccccc1 100167969 DWFSGEMBCYIUIQ-AWEZNQCLSA-N 267.288 3.781 10 30 CHCC CCc1cc(Cc2ccc(N)cc2)cc(CC)c1N 33610335 HUDSLLZRUDXZJQ-UHFFFAOYSA-N 254.377 3.567 10 30 CHCC [N-]=[N+]=NCc1ncc(-c2cccc(Br)c2)o1 309126064 LGXAKCQILYMGPT-UHFFFAOYSA-N 279.097 3.914 10 30 CHCC Cc1cccc(/N=N/CC(=O)Nc2ccccc2)c1 95861949 AFPFPNPSDVFOGE-FBMGVBCBSA-N 253.305 3.717 10 30 CHCC Cc1ccc2c(c1)O[C@H](c1ccc(N(C)C)cc1)N2 145072 WPNQMQZQNCJKBY-MRXNPFEDSA-N 254.333 3.564 10 30 CHCC COc1ccc(CN=NC=C2C=CN(C)C=C2)cc1 606487510 CXZLKPDOEWVICA-UHFFFAOYSA-N 255.321 3.504 10 30 CHCC NC(=S)Nc1ccc(N=Nc2ccccc2)cc1 254758455 IBTMRNOZYOSFTK-UHFFFAOYSA-N 256.334 3.758 10 30 CHCC CC1=NN(c2ccccc2)C(=O)[C@@H]1N=Nc1ccccc1 254010901 XCKGFJPFEHHHQA-OAHLLOKOSA-N 278.315 3.562 10 30 CHCC