smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC[C@@H]1CCOC[C@@]1(O)C(=O)c1c(C2CC2)cnn1C | 2,152,491,031 | RADPFMKSLNNMAA-ABAIWWIYSA-N | 278.352 | 1.658 | 0 | 10 | CDAE | null | CC[C@@H]1CCOC[C@@]1(O)C(=O)c1c(C2CC2)cnn1C | true | CCC1CCCCC1(C)C(C)C1C(C)CCC1C1CC1 | O=C(c1[nH]ncc1C1CC1)C1CCCOC1 | 278.352 | 73.6803 | 1.6578 | 5 | 1 |
CCCc1cccc([C@H](N)[C@@]2(O)COC3(COC3)C2)c1 | 2,286,263,825 | MQLKVKYWTHENLG-HOCLYGCPSA-N | 277.364 | 1.559 | 0 | 10 | CDAE | null | CCCc1cccc([C@H](N)[C@@]2(O)COC3(COC3)C2)c1 | true | CCCC1CCCC(C(C)C2(C)CCC3(CCC3)C2)C1 | c1ccc(CC2COC3(COC3)C2)cc1 | 277.364 | 76.4342 | 1.5593 | 4 | 2 |
CCCN[C@H](C1CCOCC1)[C@H](O)[C@H]1CCCOC1 | 2,091,231,167 | VAWGKNFQNRSVRM-RRFJBIMHSA-N | 271.401 | 1.569 | 0 | 10 | CDAE | null | CCCN[C@H](C1CCOCC1)[C@H](O)[C@H]1CCCOC1 | true | CCCCC(C1CCCCC1)C(C)C1CCCCC1 | C1COCC(CCC2CCOCC2)C1 | 271.401 | 75.1745 | 1.5687 | 4 | 2 |
O=C(O)[C@]1(O[C@H]2C[C@H](n3cnnc3)C2)C[C@@H]2CC[C@@H]2C1 | 2,356,090,186 | OMRLPSIGELQNPH-DDWJGUDTSA-N | 277.324 | 1.642 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(O[C@H]2C[C@H](n3cnnc3)C2)C[C@H]2CC[C@H]2C1 | false | CC(C)C1(CC2CC(C3CCCC3)C2)CC2CCC2C1 | c1nncn1C1CC(OC2CC3CCC3C2)C1 | 277.324 | 68.9808 | 1.6416 | 5 | 1 |
CCO[C@H](CN[C@@H]1CCC(F)(F)[C@H]1O)C(C)C | 1,909,030,471 | XWVHPZHPZCVGTP-MXWKQRLJSA-N | 251.317 | 1.796 | 0 | 10 | CDAE | null | CCO[C@H](CN[C@@H]1CCC(F)(F)[C@H]1O)C(C)C | true | CCCC(CCC1CCC(C)(C)C1C)C(C)C | C1CCCC1 | 251.317 | 62.2305 | 1.7957 | 3 | 2 |
NC[C@]1(N2Cc3ncsc3C2)C[C@@H]2C[C@H]1C[C@H]2F | 2,311,738,686 | RRPPBIVZFKAUFG-QISWUMQESA-N | 267.373 | 1.924 | 0 | 10 | CDAE | null | NC[C@]1(N2Cc3ncsc3C2)C[C@@H]2C[C@H]1C[C@H]2F | true | CCC1(C2CC3CCCC3C2)CC2CC1CC2C | c1nc2c(s1)CN(C1CC3CCC1C3)C2 | 267.373 | 68.8734 | 1.9242 | 4 | 1 |
CO[C@H](C(=O)O)C(=O)N[C@@H]1CCC[C@H]2CCCC[C@@H]21 | 714,311,942 | LCJIKLZWGPHBEE-KXNHARMFSA-N | 269.341 | 1.561 | 0 | 10 | CDAE | null | CO[C@H](C(=O)O)C(=O)N[C@@H]1CCC[C@H]2CCCC[C@@H]21 | true | CCC(C(C)C)C(C)CC1CCCC2CCCCC21 | C1CCC2CCCCC2C1 | 269.341 | 69.6625 | 1.5611 | 3 | 2 |
Cc1nc(O)n([C@H]2CCCc3scnc32)c1O | 2,216,213,493 | QUAVTIWYYAYFLP-ZETCQYMHSA-N | 251.311 | 1.985 | 0 | 10 | CDAE | null | Cc1nc(O)n([C@H]2CCCc3scnc32)c1O | true | CC1CC(C)C(C2CCCC3CCCC32)C1C | c1cn(C2CCCc3scnc32)cn1 | 251.311 | 63.4846 | 1.98492 | 6 | 2 |
c1ccc([C@@H]2C[C@H]2CN2C[C@@H]3OCCO[C@H]3C2)cc1 | 2,332,848,737 | FAVYVQFEEOOTDM-VGWMRTNUSA-N | 259.349 | 1.89 | 0 | 10 | CDAE | null | c1ccc([C@@H]2C[C@H]2CN2C[C@@H]3OCCO[C@H]3C2)cc1 | true | C1CCC(C2CC2CC2CC3CCCCC3C2)CC1 | c1ccc(C2CC2CN2CC3OCCOC3C2)cc1 | 259.349 | 73.21 | 1.8897 | 3 | 0 |
CCCN[C@@H]1C[C@H](OC)CN(C[C@@H]2C[C@H]2CF)C1 | 2,321,458,296 | ILODUPHOYUAKOS-FQUUOJAGSA-N | 258.381 | 1.681 | 0 | 10 | CDAE | null | CCCN[C@@H]1C[C@H](OC)CN(C[C@@H]2C[C@H]2CF)C1 | true | CCCCC1CC(CC)CC(CC2CC2CC)C1 | C1CCN(CC2CC2)CC1 | 258.381 | 71.5077 | 1.6809 | 3 | 1 |
CCn1cc(N)c(C(=O)NC[C@@H](C)C(C)(F)F)n1 | 2,051,846,979 | WHDKDTIVPCPLFZ-SSDOTTSWSA-N | 260.288 | 1.506 | 0 | 10 | CDAE | null | CCn1cc(N)c(C(=O)NC[C@@H](C)C(C)(F)F)n1 | true | CCC1CC(C)C(C(C)CCC(C)C(C)(C)C)C1 | c1cn[nH]c1 | 260.288 | 64.4316 | 1.5063 | 4 | 2 |
NNc1ccncc1S(=O)(=O)Nc1ccc(Cl)cn1 | 71,220,168 | ZKGHPTPDVYLRTL-UHFFFAOYSA-N | 299.743 | 1.216 | 0 | 10 | CDAE | null | NNc1ccncc1S(=O)(=O)Nc1ccc(Cl)cn1 | true | CCC1CCCCC1C(C)(C)CC1CCC(C)CC1 | O=S(=O)(Nc1ccccn1)c1cccnc1 | 299.743 | 72.1026 | 1.2164 | 6 | 3 |
CCCN[C@@](C)(CCN(C)[C@H]1CO[C@H]2C[C@@H]1C2)C(=O)O | 2,183,075,276 | ANLBYHZRCMEFLZ-XFMPKHEZSA-N | 284.4 | 1.329 | 0 | 10 | CDAE | null | CCCN[C@@](C)(CCN(C)[C@H]1CO[C@H]2C[C@@H]1C2)C(=O)O | true | CCCCC(C)(CCC(C)C1CCC2CC1C2)C(C)C | C1CC2CC(C2)O1 | 284.4 | 77.8335 | 1.3286 | 4 | 2 |
CC(C)(C)[C@H](CN1[C@H]2CCC[C@@H](O)[C@H]1CC2)C(=N)N | 2,097,813,680 | NLIDTOPTYGVHPO-UMSGYPCISA-N | 267.417 | 1.962 | 0 | 10 | CDAE | null | CC(C)(C)[C@H](CN1[C@H]2CCC[C@@H](O)[C@H]1CC2)C(=N)N | true | CC(C)C(CC1C2CCCC(C)C1CC2)C(C)(C)C | C1CCC2CCC(C1)N2 | 267.417 | 78.2329 | 1.96247 | 3 | 3 |
CSC1(CNc2nc(NN)cn3ccnc23)CC1 | 235,175,976 | QWLIUGVGRXKZCS-UHFFFAOYSA-N | 264.358 | 1.322 | 0 | 10 | CDAE | null | CSC1(CNc2nc(NN)cn3ccnc23)CC1 | true | CCC1CC2CCCC2C(CCC2(CC)CC2)C1 | c1cn2ccnc2c(NCC2CC2)n1 | 264.358 | 74.7668 | 1.3224 | 7 | 3 |
COC[C@@H]1C[C@H]1C[C@@](C)(OCC(=O)O)[C@@H]1CCCN1 | 2,334,968,438 | XGVDEDQYDYRZIW-ZJQBRPOHSA-N | 271.357 | 1.271 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@H]1C[C@@](C)(OCC(=O)O)[C@@H]1CCCN1 | true | CCCC1CC1CC(C)(CCC(C)C)C1CCCC1 | C1CNC(CCC2CC2)C1 | 271.357 | 71.1075 | 1.2709 | 4 | 2 |
CCn1cc(NC(=O)N(C)[C@H]2CCOC2)ccc1=O | 106,509,153 | IMMSQGGDJMAOME-NSHDSACASA-N | 265.313 | 1.121 | 0 | 10 | CDAE | null | CCn1cc(NC(=O)N(C)[C@H]2CCOC2)ccc1=O | true | CCC1CC(CC(C)C(C)C2CCCC2)CCC1C | O=C(Nc1ccc(=O)[nH]c1)NC1CCOC1 | 265.313 | 72.3817 | 1.1208 | 4 | 1 |
COCCN1C[C@@H](O)[C@H](c2nc(C)nc3ccsc23)C1 | 2,232,646,515 | RJOSUQMQVXTJCQ-ZYHUDNBSSA-N | 293.392 | 1.406 | 0 | 10 | CDAE | null | COCCN1C[C@@H](O)[C@H](c2nc(C)nc3ccsc23)C1 | true | CCCCC1CC(C)C(C2CC(C)CC3CCCC32)C1 | c1nc(C2CCNC2)c2sccc2n1 | 293.392 | 79.2158 | 1.40622 | 6 | 1 |
O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N1C(=O)CCCCCC1=O | 2,153,660,152 | PSKAAVBCTACPOE-NUZBWSBOSA-N | 279.336 | 1.805 | 0 | 10 | CDAE | null | O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N1C(=O)CCCCCC1=O | true | CC(C)C1C2CCC(C2)C1C1C(C)CCCCCC1C | O=C1CCCCCC(=O)N1C1CC2CCC1C2 | 279.336 | 70.6828 | 1.805 | 3 | 1 |
COCCOCCOCCNC[C@H](O)CC1CCCC1 | 2,187,126,945 | XLWBXBRGWGHFPC-OAHLLOKOSA-N | 289.416 | 1.197 | 0 | 10 | CDAE | null | COCCOCCOCCNC[C@H](O)CC1CCCC1 | true | CCCCCCCCCCCCC(C)CC1CCCC1 | C1CCCC1 | 289.416 | 78.9655 | 1.1968 | 5 | 2 |
CCC[C@](C)(N)C(=O)Nc1cn(CC)nc1OC | 2,259,101,668 | NYIHMAIFJAMDGL-LBPRGKRZSA-N | 254.334 | 1.368 | 0 | 10 | CDAE | null | CCC[C@](C)(N)C(=O)Nc1cn(CC)nc1OC | true | CCCC(C)(C)C(C)CC1CC(CC)CC1CC | c1cn[nH]c1 | 254.334 | 70.5831 | 1.3676 | 5 | 2 |
CC(C)c1cccc(CN(C)C[C@@H](O)CC(=N)N)c1 | 2,343,785,160 | GROBJBRLKBGSGX-AWEZNQCLSA-N | 263.385 | 1.929 | 0 | 10 | CDAE | null | CC(C)c1cccc(CN(C)C[C@@H](O)CC(=N)N)c1 | true | CC(C)CC(C)CC(C)CC1CCCC(C(C)C)C1 | c1ccccc1 | 263.385 | 79.4029 | 1.92877 | 3 | 3 |
Cc1nc(C)n(CCOc2nc(F)ncc2N)c1C | 2,127,992,625 | HCZMIWIQUHVARM-UHFFFAOYSA-N | 265.292 | 1.399 | 0 | 10 | CDAE | null | Cc1nc(C)n(CCOc2nc(F)ncc2N)c1C | true | CC1CCC(C)C(CCCC2C(C)CC(C)C2C)C1 | c1cc(OCCn2ccnc2)ncn1 | 265.292 | 68.3354 | 1.39866 | 6 | 1 |
CC(C)[C@@H]1CNCC[C@@H]1C(=O)N[C@H]1CC[C@H]2CC[C@H]1O2 | 2,170,972,239 | WFSKXTICLMRZGF-YYFQZIEXSA-N | 280.412 | 1.694 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CNCC[C@@H]1C(=O)N[C@H]1CC[C@H]2CC[C@H]1O2 | true | CC(C)C1CCCCC1C(C)CC1CCC2CCC1C2 | O=C(NC1CCC2CCC1O2)C1CCNCC1 | 280.412 | 78.3644 | 1.6943 | 3 | 2 |
CN[C@H](CCC1(OC)CCC1)CCS(C)(=O)=O | 2,008,082,007 | NPASYPWUYPKOKN-LLVKDONJSA-N | 263.403 | 1.358 | 0 | 10 | CDAE | null | CN[C@H](CCC1(OC)CCC1)CCS(C)(=O)=O | true | CCC(CCC(C)(C)C)CCC1(CC)CCC1 | C1CCC1 | 263.403 | 70.0005 | 1.3584 | 4 | 1 |
CN(C[C@]1(C)CCCCO1)[C@@H](CN)[C@@H]1C[C@H]2CC[C@@H]1O2 | 2,357,568,603 | XAJNJQWXIYUVLY-YXMSTPNBSA-N | 282.428 | 1.772 | 0 | 10 | CDAE | null | CN(C[C@]1(C)CCCCO1)[C@@H](CN)[C@@H]1C[C@H]2CC[C@@H]1O2 | true | CCC(C(C)CC1(C)CCCCC1)C1CC2CCC1C2 | C1CCC(CNCC2CC3CCC2O3)OC1 | 282.428 | 79.6824 | 1.7722 | 4 | 1 |
Cc1ccnc([C@H](O)c2cccc(S(C)(=O)=O)c2)c1 | 2,099,740,990 | YPZQQQHPADXFJB-CQSZACIVSA-N | 277.345 | 1.875 | 0 | 10 | CDAE | null | Cc1ccnc([C@H](O)c2cccc(S(C)(=O)=O)c2)c1 | true | CC1CCCC(C(C)C2CCCC(C(C)(C)C)C2)C1 | c1ccc(Cc2ccccn2)cc1 | 277.345 | 72.5876 | 1.87522 | 4 | 1 |
C[C@@H]1C[C@@H](COC(=O)c2cccc3nn[nH]c23)CCO1 | 800,207,358 | WQENZULMYBJMIX-ZJUUUORDSA-N | 275.308 | 1.93 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](COC(=O)c2cccc3nn[nH]c23)CCO1 | true | CC1CCCC(CCC(C)C2CCCC3CCCC32)C1 | O=C(OCC1CCOCC1)c1cccc2nn[nH]c12 | 275.308 | 72.3092 | 1.9298 | 5 | 1 |
COC[C@@H](C)N(C)CCn1cc(CNC(C)(C)C)nn1 | 52,511,698 | WYNNNHYKEUMJFQ-GFCCVEGCSA-N | 283.42 | 1.133 | 0 | 10 | CDAE | null | COC[C@@H](C)N(C)CCn1cc(CNC(C)(C)C)nn1 | true | CCCC(C)C(C)CCC1CCC(CCC(C)(C)C)C1 | c1c[nH]nn1 | 283.42 | 80.5827 | 1.1329 | 6 | 1 |
NC[C@H](OCc1csc(-c2ccsc2)n1)C(N)=O | 2,056,133,695 | LQKCEVIBCKOGHO-VIFPVBQESA-N | 283.378 | 1.201 | 0 | 10 | CDAE | null | NC[C@H](OCc1csc(-c2ccsc2)n1)C(N)=O | true | CCC(CCC1CCC(C2CCCC2)C1)C(C)C | c1csc(-c2ccsc2)n1 | 283.378 | 72.2528 | 1.2008 | 6 | 2 |
CC1(C)CCSC[C@]1(NC[C@]12COC[C@@H]1C2)C(=O)O | 2,347,596,585 | LJTARFUUBWCAPX-GDLCADMTSA-N | 285.409 | 1.599 | 0 | 10 | CDAE | null | CC1(C)CCSC[C@]1(NC[C@]12COC[C@@H]1C2)C(=O)O | true | CC(C)C1(CCC23CCCC2C3)CCCCC1(C)C | C1CSCC(NCC23COCC2C3)C1 | 285.409 | 75.4515 | 1.599 | 4 | 2 |
O=C(CNC1CC1)NC[C@@H]1C[C@@H]2CSC[C@@H](C2)C1 | 2,221,191,910 | JESFXRQJCRYSFY-ZSBIGDGJSA-N | 268.426 | 1.634 | 0 | 10 | CDAE | null | O=C(CNC1CC1)NC[C@H]1C[C@H]2CSC[C@@H](C1)C2 | false | CC(CCC1CC1)CCC1CC2CCCC(C2)C1 | O=C(CNC1CC1)NCC1CC2CSCC(C1)C2 | 268.426 | 75.6804 | 1.6339 | 3 | 2 |
C=C/C(C)=C\CC(=O)N[C@H]1[C@H]2C[C@H]1N(CCOC)C2 | 1,483,527,173 | LKSDJDCKLIXADT-BFYXVQBQSA-N | 264.369 | 1.344 | 0 | 10 | CDAE | null | C=C/C(C)=C\CC(=O)N[C@H]1[C@H]2C[C@H]1N(CCOC)C2 | true | CCCCC1CC2CC1C2CC(C)CCC(C)CC | C1NC2CC1C2 | 264.369 | 75.8457 | 1.3441 | 3 | 1 |
CO[C@@H]1CCN(c2ccc(C(N)=S)c(C)n2)[C@H]1C | 1,914,358,562 | SYSWUVDNFBYMKU-GXSJLCMTSA-N | 265.382 | 1.638 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(c2ccc(C(N)=S)c(C)n2)[C@H]1C | true | CCC1CCC(C2CCC(C(C)C)C(C)C2)C1C | c1ccc(N2CCCC2)nc1 | 265.382 | 77.0834 | 1.63782 | 4 | 1 |
CCn1cccc1C(=O)N[C@H](C)[C@@H](C)NCCCOC | 1,700,430,154 | JAPFIAWRNORMQS-CHWSQXEVSA-N | 281.4 | 1.641 | 0 | 10 | CDAE | null | CCn1cccc1C(=O)N[C@H](C)[C@@H](C)NCCCOC | true | CCCCCCC(C)C(C)CC(C)C1CCCC1CC | c1cc[nH]c1 | 281.4 | 80.9919 | 1.6409 | 4 | 2 |
C[C@H](C[C@@H]1CCCS1(=O)=O)N[C@@H]1CCC[C@H](N)C1 | 2,039,058,068 | KGDRAYBJUQILKB-XQHKEYJVSA-N | 274.43 | 1.202 | 0 | 10 | CDAE | null | C[C@H](C[C@@H]1CCCS1(=O)=O)N[C@@H]1CCC[C@H](N)C1 | true | CC1CCCC(CC(C)CC2CCCC2(C)C)C1 | O=S1(=O)CCCC1CCNC1CCCCC1 | 274.43 | 74.2549 | 1.2017 | 4 | 2 |
C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)[C@H](C)C(C)(C)C)CC1=O | 362,231,844 | XPUMKLKTZIVFNR-KXNHARMFSA-N | 266.385 | 1.794 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)[C@H](C)C(C)(C)C)CC1=O | true | CC1CC(CC(C)C(C)C(C)(C)C)CC1C1CC1C | O=C1CCCN1C1CC1 | 266.385 | 74.4487 | 1.7941 | 2 | 1 |
Cc1c[nH]c(=N)nc1N1CCC[C@@H](OC(F)(F)F)C1 | 2,230,709,381 | POKOKKVCLGJNAY-MRVPVSSYSA-N | 276.262 | 1.703 | 0 | 10 | CDAE | null | Cc1c[nH]c(=N)nc1N1CCC[C@@H](OC(F)(F)F)C1 | true | CC1CCC(C)C(C2CCCC(CC(C)(C)C)C2)C1 | N=c1nc(N2CCCCC2)cc[nH]1 | 276.262 | 61.5544 | 1.70279 | 4 | 2 |
COCC[C@H](C)C(=O)[C@@](C)(O)c1cn(C)nc1C(F)F | 2,286,503,518 | KYAAHYRJDQCHRU-SDBXPKJASA-N | 290.31 | 1.807 | 0 | 10 | CDAE | null | COCC[C@H](C)C(=O)[C@@](C)(O)c1cn(C)nc1C(F)F | true | CCCCC(C)C(C)C(C)(C)C1CC(C)CC1C(C)C | c1cn[nH]c1 | 290.31 | 68.3998 | 1.8069 | 5 | 1 |
CC(C)N[C@@H](C(=O)O)[C@H](C)N1C[C@H]2[C@@H](C1)[C@@H]2C(F)F | 1,877,021,467 | JNTQTMVRAWZZTG-FBDQPXRJSA-N | 276.327 | 1.269 | 0 | 10 | CDAE | null | CC(C)N[C@@H](C(=O)O)[C@H](C)N1C[C@@H]2[C@H](C1)[C@H]2C(F)F | false | CC(C)CC(C(C)C)C(C)C1CC2C(C1)C2C(C)C | C1NCC2CC12 | 276.327 | 67.2045 | 1.269 | 3 | 2 |
CN(C[C@@]12CCC[C@@H]1C2)[C@]1(CN)COC2CC1C2 | 2,310,875,300 | QEDKSUHNTGZHFB-NNZPWHBESA-N | 250.386 | 1.615 | 0 | 10 | CDAE | null | CN(C[C@@]12CCC[C@@H]1C2)[C@]1(CN)COC2CC1C2 | true | CCC1(C(C)CC23CCCC2C3)CCC2CC1C2 | C1CC2CC2(CNC2COC3CC2C3)C1 | 250.386 | 71.2704 | 1.6147 | 3 | 1 |
CCOC[C@@H]1CCCN1C[C@H](N)C1C[C@H]2C[C@@H]2C1 | 2,052,087,794 | KQNFXIFAZQXRNP-UXOAXIEHSA-N | 252.402 | 1.861 | 0 | 10 | CDAE | null | CCOC[C@@H]1CCCN1C[C@H](N)C1C[C@H]2C[C@@H]2C1 | true | CCCCC1CCCC1CC(C)C1CC2CC2C1 | C1CCN(CCC2CC3CC3C2)C1 | 252.402 | 73.3844 | 1.8607 | 3 | 1 |
C[C@@H]1C[C@H](O)CCN1CCCNC(=O)OC(C)(C)C | 879,149,744 | RSKMYXMMTISZKG-VXGBXAGGSA-N | 272.389 | 1.746 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](O)CCN1CCCNC(=O)OC(C)(C)C | true | CC1CCC(CCCCC(C)CC(C)(C)C)C(C)C1 | C1CCNCC1 | 272.389 | 75.1295 | 1.7464 | 4 | 2 |
CC[C@H]1CCOC[C@]1(CN)N(C)CC1(CCOC)CC1 | 2,195,245,875 | WCEOFCBSXZNREL-HOCLYGCPSA-N | 284.444 | 1.879 | 0 | 10 | CDAE | null | CC[C@H]1CCOC[C@]1(CN)N(C)CC1(CCOC)CC1 | true | CCCCC1(CC(C)C2(CC)CCCCC2CC)CC1 | C1COCC(NCC2CC2)C1 | 284.444 | 81.7924 | 1.8789 | 4 | 1 |
CN(c1cc(C(F)F)[nH]c(=N)n1)[C@@H]1CCCC[C@H]1CN | 2,198,098,487 | CUNLANZWIDGOSR-WCBMZHEXSA-N | 285.342 | 1.78 | 0 | 10 | CDAE | null | CN(c1cc(C(F)F)[nH]c(=N)n1)[C@@H]1CCCC[C@H]1CN | true | CCC1CCCCC1C(C)C1CC(C)CC(C(C)C)C1 | N=c1nc(NC2CCCCC2)cc[nH]1 | 285.342 | 72.6028 | 1.78047 | 4 | 3 |
O=C(O)c1cnccc1O[C@@H]1CNC[C@]2(CCCO2)C1 | 2,184,591,501 | HKUNPAZHJZRGPX-HZMBPMFUSA-N | 278.308 | 1.07 | 0 | 10 | CDAE | null | O=C(O)c1cnccc1O[C@@H]1CNC[C@]2(CCCO2)C1 | true | CC(C)C1CCCCC1CC1CCCC2(CCCC2)C1 | c1cc(OC2CNCC3(CCCO3)C2)ccn1 | 278.308 | 71.016 | 1.0697 | 5 | 2 |
C[C@@H]1CC[C@H](CC[C@H](N)[C@@]2(O)CO[C@@H](C(F)(F)F)C2)O1 | 2,185,535,691 | BYMXKZNCDRFVFN-ZIQFBCGOSA-N | 297.317 | 1.744 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CC[C@H](N)[C@@]2(O)CO[C@@H](C(F)(F)F)C2)O1 | true | CC1CCC(CCC(C)C2(C)CCC(C(C)(C)C)C2)C1 | C1COC(CCCC2CCOC2)C1 | 297.317 | 66.1402 | 1.7437 | 4 | 2 |
C[C@H]1[C@H](C)C[C@]1(C(=O)O)N(C)[C@@H]1CCCC[C@H]1O | 2,323,765,458 | SORUCPFRKOCBFJ-OJROKELRSA-N | 255.358 | 1.721 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](C(=O)O)(N(C)[C@@H]2CCCC[C@H]2O)[C@H]1C | false | CC1CCCCC1C(C)C1(C(C)C)CC(C)C1C | C1CCC(NC2CCC2)CC1 | 255.358 | 69.3376 | 1.721 | 3 | 2 |
N=[S@@](=O)(CCOC1CC1)C[C@@H]1COC2(CCC2)CO1 | 2,338,100,086 | NPPMDURMDHBNNG-HXPMCKFVSA-N | 289.397 | 1.55 | 0 | 10 | CDAE | null | N=[S@@](=O)(CCOC1CC1)C[C@@H]1COC2(CCC2)CO1 | true | CC(C)(CCCC1CC1)CC1CCC2(CCC2)CC1 | N=S(=O)(CCOC1CC1)CC1COC2(CCC2)CO1 | 289.397 | 71.8441 | 1.55027 | 5 | 1 |
COC(C)(C)c1ccc([C@@H](N)[C@@H]2CN(C)CCO2)cc1 | 700,526,356 | XVSYFKMNSFXAFQ-LSDHHAIUSA-N | 278.396 | 1.899 | 0 | 10 | CDAE | null | COC(C)(C)c1ccc([C@@H](N)[C@@H]2CN(C)CCO2)cc1 | true | CCC(C)(C)C1CCC(C(C)C2CCCC(C)C2)CC1 | c1ccc(CC2CNCCO2)cc1 | 278.396 | 80.6424 | 1.8985 | 4 | 1 |
CNC[C@@H]1CN(C[C@H]2CCC(C)(C)CO2)C[C@H]1C | 2,050,288,158 | IMZGSZZVHLQHKD-MGPQQGTHSA-N | 254.418 | 1.979 | 0 | 10 | CDAE | null | CNC[C@@H]1CN(C[C@H]2CCC(C)(C)CO2)C[C@H]1C | true | CCCC1CC(CC2CCC(C)(C)CC2)CC1C | C1CCC(CN2CCCC2)OC1 | 254.418 | 75.7757 | 1.9789 | 3 | 1 |
CN1CCC[C@@H]1[C@H]1CCCN1C[C@]1(CN)CC1(F)F | 1,887,005,852 | GMUFGOFVZLBZPA-JHJVBQTASA-N | 273.371 | 1.529 | 0 | 10 | CDAE | null | CN1CCC[C@@H]1[C@H]1CCCN1C[C@]1(CN)CC1(F)F | true | CCC1(CC2CCCC2C2CCCC2C)CC1(C)C | C1CNC(C2CCCN2CC2CC2)C1 | 273.371 | 71.2984 | 1.5291 | 3 | 1 |
COC[C@]1(C)[C@@H]2C[C@@H]2CN1C(=O)CCCC1CNC1 | 2,269,096,725 | XOZFQBFNEQQVMD-UMVBOHGHSA-N | 266.385 | 1.26 | 0 | 10 | CDAE | null | COC[C@]1(C)[C@@H]2C[C@@H]2CN1C(=O)CCCC1CNC1 | true | CCCC1(C)C(C(C)CCCC2CCC2)CC2CC21 | O=C(CCCC1CNC1)N1CC2CC2C1 | 266.385 | 73.8017 | 1.2595 | 3 | 1 |
CCOC(=O)N1CCN(C(=O)N[C@H](C)C2(C)CC2)CC1 | 1,773,527,554 | XXGMNAYIYSHYIV-LLVKDONJSA-N | 283.372 | 1.659 | 0 | 10 | CDAE | null | CCOC(=O)N1CCN(C(=O)N[C@H](C)C2(C)CC2)CC1 | true | CCCC(C)C1CCC(C(C)CC(C)C2(C)CC2)CC1 | O=C(NCC1CC1)N1CCNCC1 | 283.372 | 75.5027 | 1.6587 | 3 | 1 |
C[C@@H]1CC[C@H]1CN[C@@]1(C(=O)O)CNC12CCCC2 | 2,324,819,435 | VNLUJPWSBJBGLB-UHIISALHSA-N | 252.358 | 1.362 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H]1CN[C@@]1(C(=O)O)CNC12CCCC2 | true | CC1CCC1CCC1(C(C)C)CCC12CCCC2 | C1CC(CNC2CNC23CCCC3)C1 | 252.358 | 69.4592 | 1.3615 | 3 | 3 |
COCCNCc1nc(C[C@H]2CCO[C@H]2C)oc1C | 1,885,775,379 | SJWBDCOSWWKDTG-CMPLNLGQSA-N | 268.357 | 1.687 | 0 | 10 | CDAE | null | COCCNCc1nc(C[C@H]2CCO[C@H]2C)oc1C | true | CCCCCCC1CC(CC2CCCC2C)CC1C | c1coc(CC2CCOC2)n1 | 268.357 | 72.0477 | 1.68652 | 5 | 1 |
CN1CC[C@H](NC[C@@H]2CC[C@@H](CO)CO2)C(C)(C)C1 | 1,966,349,569 | WVQMYPOCOWOLJO-IHRRRGAJSA-N | 270.417 | 1.094 | 0 | 10 | CDAE | null | CN1CC[C@H](NC[C@@H]2CC[C@@H](CO)CO2)C(C)(C)C1 | true | CCC1CCC(CCC2CCC(C)CC2(C)C)CC1 | C1CCC(CNC2CCNCC2)OC1 | 270.417 | 77.2355 | 1.0938 | 4 | 2 |
CCn1ncc(C(=O)N[C@H](C)[C@H](C)NCCC(C)(C)C)n1 | 1,424,752,758 | BGPXHZGLCIFTRW-NWDGAFQWSA-N | 295.431 | 1.831 | 0 | 10 | CDAE | null | CCn1ncc(C(=O)N[C@H](C)[C@H](C)NCCC(C)(C)C)n1 | true | CCC1CCC(C(C)CC(C)C(C)CCCC(C)(C)C)C1 | c1cn[nH]n1 | 295.431 | 84.1609 | 1.8306 | 5 | 2 |
CCC(=O)N1CCN(C(=O)Cc2cc(C)ccc2C)C1 | 335,623,273 | XVUNOXZDKXWQCF-UHFFFAOYSA-N | 274.364 | 1.884 | 0 | 10 | CDAE | null | CCC(=O)N1CCN(C(=O)Cc2cc(C)ccc2C)C1 | true | CCC(C)C1CCC(C(C)CC2CC(C)CCC2C)C1 | O=C(Cc1ccccc1)N1CCNC1 | 274.364 | 78.204 | 1.88424 | 2 | 0 |
CO[C@H](C1CC1)[C@H](C)NC(=O)[C@H]1CC[C@H](C(=O)O)S1 | 2,270,661,275 | SGWCFDXZMKEHRP-IANFPDNMSA-N | 287.381 | 1.265 | 0 | 10 | CDAE | null | CO[C@H](C1CC1)[C@H](C)NC(=O)[C@H]1CC[C@H](C(=O)O)S1 | true | CCC(C(C)CC(C)C1CCC(C(C)C)C1)C1CC1 | O=C(NCCC1CC1)C1CCCS1 | 287.381 | 73.1625 | 1.2649 | 4 | 2 |
CCc1c(C(=O)N2CCC[C@](C)(CN)C2)cnn1C | 1,964,387,223 | HQDFPLMALLNUKB-CQSZACIVSA-N | 264.373 | 1.184 | 0 | 10 | CDAE | null | CCc1c(C(=O)N2CCC[C@](C)(CN)C2)cnn1C | true | CCC1C(C)CCC1C(C)C1CCCC(C)(CC)C1 | O=C(c1cn[nH]c1)N1CCCCC1 | 264.373 | 74.8849 | 1.1835 | 4 | 1 |
CSCC[C@@](C)(N[C@@H](CC(C)C)C(N)=O)C(=O)O | 2,324,966,734 | FDBJYCVYLQGUHL-JOYOIKCWSA-N | 276.402 | 1.072 | 0 | 10 | CDAE | null | CSCC[C@@](C)(N[C@@H](CC(C)C)C(N)=O)C(=O)O | true | CCCCC(C)(CC(CC(C)C)C(C)C)C(C)C | 276.402 | 74.6129 | 1.0724 | 4 | 3 | |
CNC(=O)OCCN[C@](C)(CCC(C)C)C(=O)O | 2,324,720,664 | NPFULCCWEKZMNP-GFCCVEGCSA-N | 260.334 | 1.212 | 0 | 10 | CDAE | null | CNC(=O)OCCN[C@](C)(CCC(C)C)C(=O)O | true | CCC(C)CCCCC(C)(CCC(C)C)C(C)C | 260.334 | 68.5232 | 1.2115 | 4 | 3 | |
CN(CCOCC1CCC1)C(=O)[C@H]1C[C@]1(C)C(=O)O | 2,338,476,447 | XORKPCZPMAAPHS-RISCZKNCSA-N | 269.341 | 1.372 | 0 | 10 | CDAE | null | CN(CCOCC1CCC1)C(=O)[C@H]1C[C@]1(C)C(=O)O | true | CC(CCCCC1CCC1)C(C)C1CC1(C)C(C)C | O=C(NCCOCC1CCC1)C1CC1 | 269.341 | 69.6468 | 1.3723 | 3 | 1 |
O=C(N[C@@H]1CCNC2(CC2)C1)[C@@H]1CC[C@H]1C(F)(F)F | 2,224,370,620 | SZCSNKUGBRZNIK-OPRDCNLKSA-N | 276.302 | 1.976 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCNC2(CC2)C1)[C@@H]1CC[C@H]1C(F)(F)F | true | CC(CC1CCCC2(CC2)C1)C1CCC1C(C)(C)C | O=C(NC1CCNC2(CC2)C1)C1CCC1 | 276.302 | 63.4014 | 1.9757 | 2 | 2 |
C[C@@H]1C[C@@H](C)CC(CN)(N2CC(N3CCCC3)C2)C1 | 700,488,368 | GFNZDYARXCNQNO-ZIAGYGMSSA-N | 265.445 | 1.92 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](C)CC(CN)(N2CC(N3CCCC3)C2)C1 | true | CCC1(C2CC(C3CCCC3)C2)CC(C)CC(C)C1 | C1CCC(N2CC(N3CCCC3)C2)CC1 | 265.445 | 80.1324 | 1.92 | 3 | 1 |
COC(=O)[C@@H]1CCCN(C[C@H]2CCC3(CCC3)O2)C1 | 712,453,980 | URFCBZQNKSZILV-CHWSQXEVSA-N | 267.369 | 1.973 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CCCN(C[C@H]2CCC3(CCC3)O2)C1 | true | CCC(C)C1CCCC(CC2CCC3(CCC3)C2)C1 | C1CCN(CC2CCC3(CCC3)O2)CC1 | 267.369 | 71.869 | 1.9731 | 4 | 0 |
Cc1nc(C(=O)[C@@H](O)[C@H]2CCNC2(C)C)ccc1F | 2,231,076,890 | SULBMPODGFHRIC-SKDRFNHKSA-N | 266.316 | 1.461 | 0 | 10 | CDAE | null | Cc1nc(C(=O)[C@@H](O)[C@H]2CCNC2(C)C)ccc1F | true | CC1CCC(C(C)C(C)C2CCCC2(C)C)CC1C | O=C(CC1CCNC1)c1ccccn1 | 266.316 | 69.458 | 1.46082 | 4 | 2 |
O[C@@H]1CN(C2CC2)C[C@H]1NCC[C@@H]1CC[C@H]2C[C@H]12 | 2,039,235,169 | UHEINBKWAZWZHG-ULQWKZLWSA-N | 250.386 | 1.22 | 0 | 10 | CDAE | null | O[C@@H]1CN(C2CC2)C[C@H]1NCC[C@@H]1CC[C@H]2C[C@H]12 | true | CC1CC(C2CC2)CC1CCCC1CCC2CC12 | C(CC1CCC2CC12)NC1CCN(C2CC2)C1 | 250.386 | 71.3305 | 1.2197 | 3 | 2 |
CS(=O)(=O)[C@@H]1CC[C@H]1NC[C@H]1C[C@H]2[C@@H](C1)C2(F)F | 2,319,854,896 | DYUVMGFEIULGJL-KAMPLNKDSA-N | 279.352 | 1.443 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@@H]1CC[C@H]1NC[C@@H]1C[C@@H]2[C@H](C1)C2(F)F | false | CC(C)(C)C1CCC1CCC1CC2C(C1)C2(C)C | C1CC(NCC2CC3CC3C2)C1 | 279.352 | 64.3075 | 1.4429 | 3 | 1 |
O=C(C[C@]12COC[C@H](C1)C2)[C@]12CCC[C@@]1(F)CNC2 | 2,228,044,597 | APNHEZGEQMIHMJ-FAAHXZRKSA-N | 267.344 | 1.854 | 0 | 10 | CDAE | null | O=C(C[C@]12COC[C@H](C1)C2)[C@]12CCC[C@@]1(F)CNC2 | true | CC(CC12CCCC(C1)C2)C12CCCC1(C)CCC2 | O=C(CC12COCC(C1)C2)C12CCCC1CNC2 | 267.344 | 68.5927 | 1.854 | 3 | 1 |
C[C@H](CNC1CCCCC1)N1CCO[C@@H]2COCC[C@H]21 | 2,143,790,173 | NYHBLUJLPRUKJT-FVQBIDKESA-N | 282.428 | 1.787 | 0 | 10 | CDAE | null | C[C@H](CNC1CCCCC1)N1CCO[C@@H]2COCC[C@H]21 | true | CC(CCC1CCCCC1)C1CCCC2CCCCC21 | C1CCC(NCCN2CCOC3COCCC32)CC1 | 282.428 | 80.0077 | 1.7869 | 4 | 1 |
COC[C@]1(C)CCCN1[C@]1(C(=O)O)CC[C@@H](OC)C1 | 2,350,800,117 | GFSOGPXLMZAUDG-KWCYVHTRSA-N | 271.357 | 1.51 | 0 | 10 | CDAE | null | COC[C@]1(C)CCCN1[C@]1(C(=O)O)CC[C@@H](OC)C1 | true | CCCC1(C)CCCC1C1(C(C)C)CCC(CC)C1 | C1CCC(N2CCCC2)C1 | 271.357 | 71.2358 | 1.5096 | 4 | 1 |
CN1CC[C@H]1COc1cccc(CNC2CCC2)n1 | 2,335,374,526 | RZBYAGMIRWIUPR-AWEZNQCLSA-N | 261.369 | 1.807 | 0 | 10 | CDAE | null | CN1CC[C@H]1COc1cccc(CNC2CCC2)n1 | true | CC1CCC1CCC1CCCC(CCC2CCC2)C1 | c1cc(CNC2CCC2)nc(OCC2CCN2)c1 | 261.369 | 75.2457 | 1.8066 | 4 | 1 |
C[C@@H](CNC(=O)NCC1(C(=O)O)CC1)c1ccccn1 | 692,749,092 | YXXYNEPLEBEQHT-JTQLQIEISA-N | 277.324 | 1.349 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)NCC1(C(=O)O)CC1)c1ccccn1 | true | CC(CCC(C)C1CCCCC1)CCC1(C(C)C)CC1 | O=C(NCCc1ccccn1)NCC1CC1 | 277.324 | 73.3562 | 1.3491 | 3 | 3 |
O=c1c2c(ncn1CCc1ccccc1F)CCOC2 | 842,658,541 | PWEOEVCGOAUPOC-UHFFFAOYSA-N | 274.295 | 1.698 | 0 | 10 | CDAE | null | O=c1c2c(ncn1CCc1ccccc1F)CCOC2 | true | CC1CCCCC1CCC1CCC2CCCCC2C1C | O=c1c2c(ncn1CCc1ccccc1)CCOC2 | 274.295 | 71.961 | 1.6978 | 4 | 0 |
CC(C)CC[C@H](C)NC(=O)CN[C@@H](C(=O)O)C1CC1 | 54,522,336 | ZGPLASZHYOVITF-GXFFZTMASA-N | 270.373 | 1.38 | 0 | 10 | CDAE | null | CC(C)CC[C@H](C)NC(=O)CN[C@@H](C(=O)O)C1CC1 | true | CC(C)CCC(C)CC(C)CCC(C(C)C)C1CC1 | C1CC1 | 270.373 | 73.8272 | 1.3801 | 3 | 3 |
NCc1c(F)cccc1N1CCO[C@H]([C@H]2CCCO2)C1 | 2,171,759,920 | LYMZGUQFJZDWTD-CABCVRRESA-N | 280.343 | 1.669 | 0 | 10 | CDAE | null | NCc1c(F)cccc1N1CCO[C@H]([C@H]2CCCO2)C1 | true | CCC1C(C)CCCC1C1CCCC(C2CCCC2)C1 | c1ccc(N2CCOC(C3CCCO3)C2)cc1 | 280.343 | 75.2184 | 1.6686 | 4 | 1 |
Nc1cnc(Cl)c(C(=O)NC[C@H](CO)C(F)(F)F)c1 | 2,105,267,440 | GQZAJARKEPOYJM-RXMQYKEDSA-N | 297.664 | 1.218 | 0 | 10 | CDAE | null | Nc1cnc(Cl)c(C(=O)NC[C@H](CO)C(F)(F)F)c1 | true | CCC(CCC(C)C1CC(C)CCC1C)C(C)(C)C | c1ccncc1 | 297.664 | 62.6234 | 1.2178 | 4 | 3 |
CC[C@](C)(C(=O)O)n1nnnc1C12CC(C)(C1)O[C@@H]2C | 2,156,699,510 | UZQUJSCBBQSVKP-OBIQZFORSA-N | 280.328 | 1.092 | 0 | 10 | CDAE | null | CC[C@](C)(C(=O)O)n1nnnc1C12CC(C)(C1)O[C@@H]2C | true | CCC(C)(C(C)C)C1CCCC1C12CC(C)(CC1C)C2 | C1OC2CC1(c1nnn[nH]1)C2 | 280.328 | 69.2558 | 1.0919 | 6 | 1 |
CC(C)[C@@](C)(N)C(=O)NCc1ccc2c(c1)CCO2 | 1,964,318,437 | LZEVZTIBHINNKX-OAHLLOKOSA-N | 262.353 | 1.611 | 0 | 10 | CDAE | null | CC(C)[C@@](C)(N)C(=O)NCc1ccc2c(c1)CCO2 | true | CC(C)C(C)(C)C(C)CCC1CCC2CCCC2C1 | c1ccc2c(c1)CCO2 | 262.353 | 74.9181 | 1.6111 | 3 | 2 |
CN(CCC(=O)O)C(=O)N(C)CC1[C@H]2CCC[C@H]12 | 2,032,806,333 | YGUTZRGQHHFTKF-UWVGGRQHSA-N | 254.33 | 1.491 | 0 | 10 | CDAE | null | CN(CCC(=O)O)C(=O)N(C)CC1[C@H]2CCC[C@H]12 | true | CC(C)CCC(C)C(C)C(C)CC1C2CCCC21 | C1CC2CC2C1 | 254.33 | 67.2298 | 1.4908 | 2 | 1 |
CNc1cn2ccnc2c(N[C@H]2C[C@@H]3CC[C@H](C2)N3)n1 | 2,173,997,636 | IESKVOBTSBWBEM-JGPRNRPPSA-N | 272.356 | 1.466 | 0 | 10 | CDAE | null | CNc1cn2ccnc2c(N[C@@H]2C[C@H]3CC[C@@H](C2)N3)n1 | false | CCC1CC2CCCC2C(CC2CC3CCC(C3)C2)C1 | c1cn2ccnc2c(NC2CC3CCC(C2)N3)n1 | 272.356 | 79.1241 | 1.4659 | 6 | 3 |
O=C(C[C@H]1CNC2(CC2)CO1)N[C@H]1CCC(F)(F)C1 | 2,128,625,830 | IVOWASFQKKSIJO-UWVGGRQHSA-N | 274.311 | 1.202 | 0 | 10 | CDAE | null | O=C(C[C@H]1CNC2(CC2)CO1)N[C@H]1CCC(F)(F)C1 | true | CC(CC1CCC2(CC1)CC2)CC1CCC(C)(C)C1 | O=C(CC1CNC2(CC2)CO1)NC1CCCC1 | 274.311 | 65.0534 | 1.2015 | 3 | 2 |
COc1ccc(Cl)cc1[C@H](N)[C@@H](O)c1cnnn1C | 2,091,183,640 | LIFQCCKDFOXUBG-RYUDHWBXSA-N | 282.731 | 1.211 | 0 | 10 | CDAE | null | COc1ccc(Cl)cc1[C@H](N)[C@@H](O)c1cnnn1C | true | CCC1CCC(C)CC1C(C)C(C)C1CCCC1C | c1ccc(CCc2cnn[nH]2)cc1 | 282.731 | 70.8952 | 1.2105 | 6 | 2 |
CO[C@@H]1C[C@H]2[C@@H]1CCN2Cc1noc(-c2ccco2)n1 | 2,195,734,207 | WUGSLXYVEDBAHP-JBLDHEPKSA-N | 275.308 | 1.939 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H]2[C@@H]1CCN2Cc1noc(-c2ccco2)n1 | true | CCC1CC2C(CC3CCC(C4CCCC4)C3)CCC12 | c1coc(-c2nc(CN3CCC4CCC43)no2)c1 | 275.308 | 69.719 | 1.9388 | 6 | 0 |
C1CCC2(CC1)C[C@@H](N1CC[C@H]3CNC[C@H]31)CO2 | 2,310,115,612 | QWMRJEURQCDOEK-BFHYXJOUSA-N | 250.386 | 1.772 | 0 | 10 | CDAE | null | C1CCC2(CC1)C[C@@H](N1CC[C@H]3CNC[C@H]31)CO2 | true | C1CCC2(CC1)CCC(C1CCC3CCCC31)C2 | C1CCC2(CC1)CC(N1CCC3CNCC31)CO2 | 250.386 | 71.6437 | 1.7719 | 3 | 1 |
Cn1nc(Br)nc1[C@H](O)[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2 | 1,988,955,986 | NFVPORYRFVJKGC-FJYMVOSHSA-N | 284.157 | 1.513 | 0 | 10 | CDAE | null | Cn1nc(Br)nc1[C@H](O)[C@@H]1[C@@H]2C[C@@H]3[C@H](C2)[C@@H]31 | false | CC1CC(C)C(C(C)C2C3CC4C(C3)C42)C1 | c1n[nH]c(CC2C3CC4C(C3)C24)n1 | 284.157 | 60.3468 | 1.513 | 4 | 1 |
CS(=O)(=O)c1ccsc1[C@@H]1N[C@H](C2CC2)CO1 | 1,912,446,444 | UMVDHRGXIHRFHR-GZMMTYOYSA-N | 273.379 | 1.549 | 0 | 10 | CDAE | null | CS(=O)(=O)c1ccsc1[C@@H]1N[C@H](C2CC2)CO1 | true | CC(C)(C)C1CCCC1C1CCC(C2CC2)C1 | c1csc(C2NC(C3CC3)CO2)c1 | 273.379 | 65.7695 | 1.5486 | 5 | 1 |
CN[C@H](CN(C)CC(C)(C)OC)c1cncs1 | 1,950,012,087 | OWDLGSKAEOPWIA-SNVBAGLBSA-N | 257.403 | 1.76 | 0 | 10 | CDAE | null | CN[C@H](CN(C)CC(C)(C)OC)c1cncs1 | true | CCC(CC(C)CC(C)(C)CC)C1CCCC1 | c1cscn1 | 257.403 | 72.4997 | 1.7604 | 5 | 1 |
F[C@@H](CNCCOC[C@@H]1CCCO1)C1CCOCC1 | 2,121,736,341 | KDYWXVRHQUEORZ-KBPBESRZSA-N | 275.364 | 1.536 | 0 | 10 | CDAE | null | F[C@@H](CNCCOC[C@@H]1CCCO1)C1CCOCC1 | true | CC(CCCCCCC1CCCC1)C1CCCCC1 | C1COC(COCCNCCC2CCOCC2)C1 | 275.364 | 71.1017 | 1.5363 | 4 | 1 |
C[C@@H]1CCC=C[C@@H]1N[C@@H]1C[C@@H]2CS(=O)(=O)C[C@@H]2C1 | 2,055,573,277 | SCTFOHQBZXYYBO-RGDJUOJXSA-N | 269.41 | 1.754 | 0 | 10 | CDAE | null | C[C@@H]1CCC=C[C@@H]1N[C@@H]1C[C@@H]2CS(=O)(=O)C[C@@H]2C1 | true | CC1CCCCC1CC1CC2CC(C)(C)CC2C1 | O=S1(=O)CC2CC(NC3C=CCCC3)CC2C1 | 269.41 | 73.1175 | 1.7539 | 3 | 1 |
Cn1nc(C(F)(F)F)nc1[C@]1(O)C[C@@H]2C[C@H]1C[C@@H]2F | 2,333,545,962 | AZHXXGFWYDDAPR-QFNGTQGLSA-N | 279.237 | 1.79 | 0 | 10 | CDAE | null | Cn1nc(C(F)(F)F)nc1[C@]1(O)C[C@@H]2C[C@H]1C[C@@H]2F | true | CC1CC2CC1CC2(C)C1CC(C(C)(C)C)CC1C | c1n[nH]c(C2CC3CCC2C3)n1 | 279.237 | 55.6288 | 1.7895 | 4 | 1 |
FC(F)OC1CC(CNC[C@H]2N[C@@H]3CC[C@H]2C3)C1 | 2,260,124,624 | UTWQCUICLBYGNK-AUCPDYOHSA-N | 260.328 | 1.734 | 0 | 10 | CDAE | null | FC(F)OC1CC(CNC[C@H]2N[C@@H]3CC[C@H]2C3)C1 | true | CC(C)CC1CC(CCCC2CC3CCC2C3)C1 | C1CC(CNCC2NC3CCC2C3)C1 | 260.328 | 64.5234 | 1.7343 | 3 | 2 |
C[C@H]1[C@H](C)CCCN1C(=O)NC[C@]1(C(=O)O)CC1(F)F | 2,196,491,425 | MXYJETDVKHPHPS-PTRXPTGYSA-N | 290.31 | 1.926 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(C(=O)NC[C@]2(C(=O)O)CC2(F)F)[C@H]1C | false | CC1CCCC(C(C)CCC2(C(C)C)CC2(C)C)C1C | O=C(NCC1CC1)N1CCCCC1 | 290.31 | 67.5975 | 1.9264 | 2 | 2 |
C[C@@H](NC[C@H]1CC2(CO1)CC(F)(F)C2)c1nncn1C | 2,202,346,840 | ZHOYQJWOZACJIO-NXEZZACHSA-N | 286.326 | 1.67 | 0 | 10 | CDAE | null | C[C@@H](NC[C@H]1CC2(CO1)CC(F)(F)C2)c1nncn1C | true | CC1CCCC1C(C)CCC1CCC2(C1)CC(C)(C)C2 | c1nnc(CNCC2CC3(CCC3)CO2)[nH]1 | 286.326 | 68.3917 | 1.6701 | 5 | 1 |
CN[C@H](c1cnc(OC)s1)[C@]12CO[C@](CF)(C1)C2 | 2,082,603,339 | RJXZSFIUTZCNAE-YUSALJHKSA-N | 272.345 | 1.931 | 0 | 10 | CDAE | null | CN[C@H](c1cnc(OC)s1)[C@]12CO[C@](CF)(C1)C2 | true | CCC1CCC(C(CC)C23CCC(CC)(C2)C3)C1 | c1ncc(CC23COC(C2)C3)s1 | 272.345 | 66.7917 | 1.9309 | 5 | 1 |
O=C(NC[C@@H]1C[C@H]2CCC[C@H](C2)C1)[C@H]1CNC[C@@H](O)C1 | 2,233,705,066 | FAEFJGRGKBVQAP-FQKPHLNHSA-N | 280.412 | 1.289 | 0 | 10 | CDAE | null | O=C(NC[C@H]1C[C@@H]2CCC[C@@H](C2)C1)[C@H]1CNC[C@@H](O)C1 | false | CC1CCCC(C(C)CCC2CC3CCCC(C3)C2)C1 | O=C(NCC1CC2CCCC(C2)C1)C1CCCNC1 | 280.412 | 78.1652 | 1.2894 | 3 | 3 |
O=C(CC1COCCOC1)[C@]1(O)C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | 2,131,344,193 | LLQXMOVLRYACIP-JYKNGBAOSA-N | 266.337 | 1.016 | 0 | 10 | CDAE | null | O=C(CC1COCCOC1)[C@]1(O)C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | true | CC(CC1CCCCCC1)C1(C)CC2CC1C1CC21 | O=C(CC1COCCOC1)C1CC2CC1C1CC21 | 266.337 | 67.5128 | 1.0156 | 4 | 1 |
O=C1CCCN1CCNC[C@]1(F)CC[C@@H](C(=O)O)CC1 | 2,178,632,578 | ZAWPLVXTAIHNHX-VDISTLRHSA-N | 286.347 | 1.182 | 0 | 10 | CDAE | null | O=C1CCCN1CCNC[C@]1(F)CC[C@@H](C(=O)O)CC1 | true | CC(C)C1CCC(C)(CCCCC2CCCC2C)CC1 | O=C1CCCN1CCNCC1CCCCC1 | 286.347 | 72.1165 | 1.1815 | 3 | 2 |
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