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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN[C@H](c1cnc(C2CC2)nc1)[C@H](O)c1ccncn1 | 2,237,775,304 | IKSTZVCBWYCCRA-CHWSQXEVSA-N | 271.324 | 1.138 | 0 | 10 | CDAE | null | CN[C@H](c1cnc(C2CC2)nc1)[C@H](O)c1ccncn1 | true | CCC(C1CCC(C2CC2)CC1)C(C)C1CCCCC1 | c1cc(CCc2cnc(C3CC3)nc2)ncn1 | 271.324 | 72.7995 | 1.1381 | 6 | 2 |
CCC1(CN)CCN(C(=O)c2nn(C)cc2C)CC1 | 2,126,555,561 | OHNRZQSKARHCTR-UHFFFAOYSA-N | 264.373 | 1.32 | 0 | 10 | CDAE | null | CCC1(CN)CCN(C(=O)c2nn(C)cc2C)CC1 | true | CCC1(CC)CCC(C(C)C2CC(C)CC2C)CC1 | O=C(c1cc[nH]n1)N1CCCCC1 | 264.373 | 74.8609 | 1.31962 | 4 | 1 |
C[C@@H]1CCO[C@H]1CC(=O)N1CCC([C@H](F)CO)CC1 | 2,106,955,876 | JLXWOSNZYAWQLA-RTXFEEFZSA-N | 273.348 | 1.371 | 0 | 10 | CDAE | null | C[C@@H]1CCO[C@H]1CC(=O)N1CCC([C@H](F)CO)CC1 | true | CCC(C)C1CCC(C(C)CC2CCCC2C)CC1 | O=C(CC1CCCO1)N1CCCCC1 | 273.348 | 69.4238 | 1.3705 | 3 | 1 |
Cc1cccc2c(=O)oc(=O)n(Cc3csnn3)c12 | 2,271,209,250 | HLPNRNMRUFHZSE-UHFFFAOYSA-N | 275.289 | 1.163 | 0 | 10 | CDAE | null | Cc1cccc2c(=O)oc(=O)n(Cc3csnn3)c12 | true | CC1CC(C)C(CC2CCCC2)C2C(C)CCCC12 | O=c1oc(=O)n(Cc2csnn2)c2ccccc12 | 275.289 | 70.492 | 1.16292 | 7 | 0 |
CO[C@@H](C)CN(C(=O)c1ccnc(S)n1)C(C)C | 2,318,167,062 | JHFDESPFOWEVHQ-VIFPVBQESA-N | 269.37 | 1.651 | 0 | 10 | CDAE | null | CO[C@@H](C)CN(C(=O)c1ccnc(S)n1)C(C)C | true | CCC(C)CC(C(C)C)C(C)C1CCCC(C)C1 | c1cncnc1 | 269.37 | 71.9275 | 1.6508 | 5 | 1 |
O=C(O)CC1(NS(=O)(=O)CCC2CC2)CCCC1 | 310,688,867 | QJEGUZLDGVIRCD-UHFFFAOYSA-N | 275.37 | 1.493 | 0 | 10 | CDAE | null | O=C(O)CC1(NS(=O)(=O)CCC2CC2)CCCC1 | true | CC(C)CC1(CC(C)(C)CCC2CC2)CCCC1 | O=S(=O)(CCC1CC1)NC1CCCC1 | 275.37 | 67.7153 | 1.4934 | 3 | 2 |
CN1C(=O)C[C@@H](N[C@H]2CC[C@H](O)CC2)c2ccccc21 | 128,346,252 | FLOIOYYZCNKKBM-MBNYWOFBSA-N | 274.364 | 1.987 | 0 | 10 | CDAE | null | CN1C(=O)C[C@@H](N[C@H]2CC[C@H](O)CC2)c2ccccc21 | true | CC1CCC(CC2CC(C)C(C)C3CCCCC23)CC1 | O=C1CC(NC2CCCCC2)c2ccccc2N1 | 274.364 | 78.6085 | 1.9873 | 3 | 2 |
N[C@H]1CCCC[C@]1(NC[C@@H]1[C@H]2CCCC[C@H]21)C(=O)O | 2,349,127,592 | BMMINXIMNUAKNX-IHWVXMPCSA-N | 266.385 | 1.737 | 0 | 10 | CDAE | null | N[C@H]1CCCC[C@]1(NC[C@H]1[C@@H]2CCCC[C@@H]21)C(=O)O | false | CC(C)C1(CCC2C3CCCCC32)CCCCC1C | C1CCC(NCC2C3CCCCC32)CC1 | 266.385 | 73.7509 | 1.7369 | 3 | 3 |
CCCn1cnc(CNC[C@H]2CCC[C@H](O)C2)c1 | 2,036,862,767 | DKCZGUCGPJCBRO-JSGCOSHPSA-N | 251.374 | 1.934 | 0 | 10 | CDAE | null | CCCn1cnc(CNC[C@H]2CCC[C@H](O)C2)c1 | true | CCCC1CCC(CCCC2CCCC(C)C2)C1 | c1nc(CNCC2CCCCC2)c[nH]1 | 251.374 | 72.1895 | 1.9338 | 4 | 2 |
CCCN[C@H](C(N)=O)[C@@H](C)O[C@@H]1CCC(F)(F)C1 | 2,222,452,443 | HPBBNCFJLHELTF-BBBLOLIVSA-N | 264.316 | 1.433 | 0 | 10 | CDAE | null | CCCN[C@H](C(N)=O)[C@@H](C)O[C@@H]1CCC(F)(F)C1 | true | CCCCC(C(C)C)C(C)CC1CCC(C)(C)C1 | C1CCCC1 | 264.316 | 64.4091 | 1.4328 | 3 | 2 |
CCCCNC[C@@H](C)N(CC)Cc1cnnn1C | 2,075,942,935 | OZRWQFDRGYNRDS-GFCCVEGCSA-N | 253.394 | 1.415 | 0 | 10 | CDAE | null | CCCCNC[C@@H](C)N(CC)Cc1cnnn1C | true | CCCCCCC(C)C(CC)CC1CCCC1C | c1c[nH]nn1 | 253.394 | 74.3267 | 1.4152 | 5 | 1 |
CC(C)C[C@@H]1COCCN1C(=O)[C@H]1NCC[C@H]1C | 2,050,858,411 | MDTWEVJCZXBTAK-UPJWGTAASA-N | 254.374 | 1.258 | 0 | 10 | CDAE | null | CC(C)C[C@@H]1COCCN1C(=O)[C@H]1NCC[C@H]1C | true | CC(C)CC1CCCCC1C(C)C1CCCC1C | O=C(C1CCCN1)N1CCOCC1 | 254.374 | 71.3467 | 1.2579 | 3 | 1 |
CN[C@@H](c1ncc(C)[nH]1)[C@@H](O)c1c(F)cccc1OC | 2,203,331,363 | CZRFBKSHTAEGDM-OLZOCXBDSA-N | 279.315 | 1.86 | 0 | 10 | CDAE | null | CN[C@@H](c1ncc(C)[nH]1)[C@@H](O)c1c(F)cccc1OC | true | CCC1CCCC(C)C1C(C)C(CC)C1CCC(C)C1 | c1ccc(CCc2ncc[nH]2)cc1 | 279.315 | 73.0372 | 1.85992 | 4 | 3 |
COC(=O)[C@@H]1CCCC[C@H]1CN1CC[C@]2(CNC(=O)C2)C1 | 930,266,194 | JGQXCQDKTIKOQN-ZENOOKHLSA-N | 294.395 | 1.178 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CCCC[C@H]1CN1CC[C@]2(CNC(=O)C2)C1 | true | CCC(C)C1CCCCC1CC1CCC2(CCC(C)C2)C1 | O=C1CC2(CCN(CC3CCCCC3)C2)CN1 | 294.395 | 78.5807 | 1.1778 | 4 | 1 |
CC[C@@H](CO)N[C@@]1(C(=O)O)CCCC[C@H]1C1CC1 | 2,323,622,380 | PWWYNKKYGLGPEI-OBJOEFQTSA-N | 255.358 | 1.771 | 0 | 10 | CDAE | null | CC[C@@H](CO)N[C@@]1(C(=O)O)CCCC[C@H]1C1CC1 | true | CCC(CC)CC1(C(C)C)CCCCC1C1CC1 | C1CCC(C2CC2)CC1 | 255.358 | 69.3493 | 1.7705 | 3 | 3 |
CC(=O)[C@]1(Cc2cn(C)nc2C(F)F)CCOC1=O | 2,122,201,379 | IOEYWDCEGSTHDF-GFCCVEGCSA-N | 272.251 | 1.423 | 0 | 10 | CDAE | null | CC(=O)[C@]1(Cc2cn(C)nc2C(F)F)CCOC1=O | true | CC1CC(CC2(C(C)C)CCCC2C)C(C(C)C)C1 | O=C1OCCC1Cc1cn[nH]c1 | 272.251 | 60.559 | 1.4225 | 5 | 0 |
COC1(C(=O)N2C[C@@H]3CCC[C@H](C2)C3N)CC(C)C1 | 2,266,392,953 | XBPFGCSHZDSDQJ-KAZBXKKDSA-N | 266.385 | 1.387 | 0 | 10 | CDAE | null | COC1(C(=O)N2C[C@H]3CCC[C@@H](C2)C3N)CC(C)C1 | false | CCC1(C(C)C2CC3CCCC(C2)C3C)CC(C)C1 | O=C(C1CCC1)N1CC2CCCC(C2)C1 | 266.385 | 73.5244 | 1.3873 | 3 | 1 |
C[C@H]1CC(=O)NCCN1C(=O)NCCCC(C)(F)F | 656,068,551 | GJHGXNQWTPPAHT-VIFPVBQESA-N | 277.315 | 1.342 | 0 | 10 | CDAE | null | C[C@H]1CC(=O)NCCN1C(=O)NCCCC(C)(F)F | true | CC1CCCC(C(C)CCCCC(C)(C)C)C(C)C1 | O=C1CCNCCN1 | 277.315 | 67.0484 | 1.3418 | 2 | 2 |
CC1(C)OCCO[C@@H]1CN1CCC[C@H](CC(=O)O)CC1 | 2,186,977,200 | FDXWSKIWBVEQJX-QWHCGFSZSA-N | 285.384 | 1.757 | 0 | 10 | CDAE | null | CC1(C)OCCO[C@@H]1CN1CCC[C@H](CC(=O)O)CC1 | true | CC(C)CC1CCCC(CC2CCCCC2(C)C)CC1 | C1CCCN(CC2COCCO2)CC1 | 285.384 | 75.8048 | 1.7572 | 4 | 1 |
c1ccc(Cn2nnnc2CN2C[C@@H]3C[C@H]2CS3)cc1 | 567,465,558 | IGWFBFIRTMPBIY-STQMWFEESA-N | 287.392 | 1.411 | 0 | 10 | CDAE | null | c1ccc(Cn2nnnc2CN2C[C@@H]3C[C@H]2CS3)cc1 | true | C1CCC(CC2CCCC2CC2CC3CCC2C3)CC1 | c1ccc(Cn2nnnc2CN2CC3CC2CS3)cc1 | 287.392 | 78.422 | 1.4111 | 6 | 0 |
C[C@@H]1CCCN[C@H]1CCNC(=O)[C@@H]1CCCOCC1 | 2,089,068,261 | SYGYPIUDFOKSKT-MCIONIFRSA-N | 268.401 | 1.698 | 0 | 10 | CDAE | null | C[C@@H]1CCCN[C@H]1CCNC(=O)[C@@H]1CCCOCC1 | true | CC(CCCC1CCCCC1C)C1CCCCCC1 | O=C(NCCC1CCCCN1)C1CCCOCC1 | 268.401 | 75.9754 | 1.6975 | 3 | 2 |
C[C@H](CCCCO)NC(=O)CC1CCC(C(=O)O)CC1 | 911,757,749 | LDXIXGTVGAFDRB-PNESKVBLSA-N | 285.384 | 1.935 | 0 | 10 | CDAE | null | C[C@H](CCCCO)NC(=O)CC1CCC(C(=O)O)CC1 | true | CCCCCC(C)CC(C)CC1CCC(C(C)C)CC1 | C1CCCCC1 | 285.384 | 76.2423 | 1.9348 | 3 | 3 |
C[C@@](N)(C(=O)N1CC[C@H](c2ccncc2)C1)C(F)F | 1,879,211,199 | DBNWXKRGIMTKQQ-GWCFXTLKSA-N | 269.295 | 1.38 | 0 | 10 | CDAE | null | C[C@@](N)(C(=O)N1CC[C@H](c2ccncc2)C1)C(F)F | true | CC(C)C(C)(C)C(C)C1CCC(C2CCCCC2)C1 | c1cc(C2CCNC2)ccn1 | 269.295 | 66.7714 | 1.38 | 3 | 1 |
CCN1CCCN(C(=O)[C@H](C(N)=S)C2CCC2)CC1 | 2,089,990,490 | MYOJHJNIQHAYGB-LBPRGKRZSA-N | 283.441 | 1.243 | 0 | 10 | CDAE | null | CCN1CCCN(C(=O)[C@H](C(N)=S)C2CCC2)CC1 | true | CCC1CCCC(C(C)C(C(C)C)C2CCC2)CC1 | O=C(CC1CCC1)N1CCCNCC1 | 283.441 | 80.9274 | 1.243 | 3 | 1 |
CC[C@H](N)C(C)(C)C(=O)N[C@H]1C[C@@H]2CCCCN2C1 | 2,131,850,003 | ZVEYMOFGUODBTE-AVGNSLFASA-N | 267.417 | 1.493 | 0 | 10 | CDAE | null | CC[C@H](N)C(C)(C)C(=O)N[C@H]1C[C@@H]2CCCCN2C1 | true | CCC(C)C(C)(C)C(C)CC1CC2CCCCC2C1 | C1CCN2CCCC2C1 | 267.417 | 77.8071 | 1.4929 | 3 | 2 |
CCN[C@H](C)C(=O)N(C)CC[C@@H](O)c1cccs1 | 1,969,710,914 | GTOIIUQUWAQNIK-GHMZBOCLSA-N | 270.398 | 1.628 | 0 | 10 | CDAE | null | CCN[C@H](C)C(=O)N(C)CC[C@@H](O)c1cccs1 | true | CCCC(C)C(C)C(C)CCC(C)C1CCCC1 | c1ccsc1 | 270.398 | 74.6715 | 1.628 | 4 | 2 |
C[C@H]1NC[C@H]1Oc1nc(Br)cn2ccnc12 | 1,986,568,341 | YZSHMDHRZUYMCX-RNFRBKRXSA-N | 283.129 | 1.231 | 0 | 10 | CDAE | null | C[C@H]1NC[C@H]1Oc1nc(Br)cn2ccnc12 | true | CC1CC2CCCC2C(CC2CCC2C)C1 | c1cn2ccnc2c(OC2CNC2)n1 | 283.129 | 62.5677 | 1.2309 | 5 | 1 |
CN[C@@H](CCOCC[C@@H]1CCNC1=O)C(F)(F)F | 2,058,223,779 | VENUKARPAPUOHQ-IUCAKERBSA-N | 268.279 | 1.07 | 0 | 10 | CDAE | null | CN[C@@H](CCOCC[C@@H]1CCNC1=O)C(F)(F)F | true | CCC(CCCCCC1CCCC1C)C(C)(C)C | O=C1CCCN1 | 268.279 | 60.0724 | 1.0696 | 3 | 2 |
Cc1ccc(NC(=O)CS[C@@H](C)CO)cc1N | 133,003,105 | CCFWBRMGQPANJP-VIFPVBQESA-N | 254.355 | 1.63 | 0 | 10 | CDAE | null | Cc1ccc(NC(=O)CS[C@@H](C)CO)cc1N | true | CCC(C)CCC(C)CC1CCC(C)C(C)C1 | c1ccccc1 | 254.355 | 73.2269 | 1.62972 | 4 | 3 |
O=C(N[C@@H]1CC[C@H]2C[C@]21C(=O)O)OC1CCCC1 | 2,057,626,931 | JFRQWJDBHDOKPA-PLMOITTCSA-N | 253.298 | 1.909 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CC[C@H]2C[C@]21C(=O)O)OC1CCCC1 | true | CC(CC1CCCC1)CC1CCC2CC12C(C)C | O=C(NC1CCC2CC21)OC1CCCC1 | 253.298 | 63.0705 | 1.9085 | 3 | 2 |
COC[C@H](CCNC[C@H](C)P(C)(C)=O)OC | 1,994,500,839 | DEJYDPXVHOQAJU-QWRGUYRKSA-N | 251.307 | 1.639 | 0 | 10 | CDAE | null | COC[C@H](CCNC[C@H](C)P(C)(C)=O)OC | true | CCCC(CC)CCCCC(C)C(C)(C)C | 251.307 | 69.0762 | 1.6387 | 4 | 1 | |
Cc1cnc(COC(=O)c2cc(CO)oc2C)o1 | 744,532,772 | SPOOYPDVFOPAGG-UHFFFAOYSA-N | 251.238 | 1.734 | 0 | 10 | CDAE | null | Cc1cnc(COC(=O)c2cc(CO)oc2C)o1 | true | CCC1CC(C)C(C(C)CCC2CCC(C)C2)C1 | O=C(OCc1ncco1)c1ccoc1 | 251.238 | 59.7273 | 1.73374 | 6 | 1 |
CCc1cnn(C)c1[C@H](NN)[C@H]1CCCC1(F)F | 2,047,864,267 | CKIRBIYBBFUHCU-NXEZZACHSA-N | 258.316 | 1.922 | 0 | 10 | CDAE | null | CCc1cnn(C)c1[C@H](NN)[C@H]1CCCC1(F)F | true | CCC1CCC(C)C1C(CC)C1CCCC1(C)C | c1cc(CC2CCCC2)[nH]n1 | 258.316 | 64.9381 | 1.9223 | 4 | 2 |
C[C@@H]1CCC[C@](O)([C@H](N)c2cc(F)n(C)n2)CC1 | 2,033,290,916 | RHEQZBIGYLKFRF-OASPWFOLSA-N | 255.337 | 1.89 | 0 | 10 | CDAE | null | C[C@@H]1CCC[C@](O)([C@H](N)c2cc(F)n(C)n2)CC1 | true | CC1CCCC(C)(C(C)C2CC(C)C(C)C2)CC1 | c1cc(CC2CCCCCC2)n[nH]1 | 255.337 | 67.2932 | 1.8903 | 4 | 2 |
CC(C)(C)[C@@H]1C[C@H]1CN1CC[C@@](O)(CC(=O)O)C1 | 2,079,588,143 | RGBCFOLHDFHYNN-MISXGVKJSA-N | 255.358 | 1.58 | 0 | 10 | CDAE | null | CC(C)(C)[C@@H]1C[C@H]1CN1CC[C@@](O)(CC(=O)O)C1 | true | CC(C)CC1(C)CCC(CC2CC2C(C)(C)C)C1 | C1CCN(CC2CC2)C1 | 255.358 | 69.3116 | 1.5801 | 3 | 2 |
CN1CCN([C@@](C)(CN)c2nccs2)[C@H](C(C)(C)C)C1 | 2,289,240,513 | DIIQJUMHQKWDNV-WFASDCNBSA-N | 296.484 | 1.979 | 0 | 10 | CDAE | null | CN1CCN([C@@](C)(CN)c2nccs2)[C@H](C(C)(C)C)C1 | true | CCC(C)(C1CCCC1)C1CCC(C)CC1C(C)(C)C | c1csc(CN2CCNCC2)n1 | 296.484 | 85.9664 | 1.9791 | 5 | 1 |
CCC[C@@H]1C[C@@H]1COCCC(=O)N1CCNCC1 | 2,080,035,213 | GMEQJADJJLYFFL-CHWSQXEVSA-N | 254.374 | 1.261 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@@H]1COCCC(=O)N1CCNCC1 | true | CCCC1CC1CCCCC(C)C1CCCCC1 | O=C(CCOCC1CC1)N1CCNCC1 | 254.374 | 71.3907 | 1.2611 | 3 | 1 |
CSC[C@H](C)N(C)[C@@]1(CN)CCN(C(C)C)C1 | 167,410,531 | HDLHVJNAOZWWKP-QWHCGFSZSA-N | 259.463 | 1.481 | 0 | 10 | CDAE | null | CSC[C@H](C)N(C)[C@@]1(CN)CCN(C(C)C)C1 | true | CCCC(C)C(C)C1(CC)CCC(C(C)C)C1 | C1CCNC1 | 259.463 | 78.7184 | 1.4813 | 4 | 1 |
Cc1nn[nH]c1CCNC(=O)[C@@H]1C(F)(F)C12CCCC2 | 2,234,748,372 | HJEQWIPZMLAXKJ-JTQLQIEISA-N | 284.31 | 1.597 | 0 | 10 | CDAE | null | Cc1nn[nH]c1CCNC(=O)[C@@H]1C(F)(F)C12CCCC2 | true | CC1CCCC1CCCC(C)C1C(C)(C)C12CCCC2 | O=C(NCCc1cnn[nH]1)C1CC12CCCC2 | 284.31 | 67.1714 | 1.59732 | 3 | 2 |
O=C(N1C[C@@H](CO)[C@@H](F)C1)C1(F)CC2(CCC2)C1 | 2,064,527,099 | GQULCIATXLVLBT-UWVGGRQHSA-N | 259.296 | 1.448 | 0 | 10 | CDAE | null | O=C(N1C[C@@H](CO)[C@@H](F)C1)C1(F)CC2(CCC2)C1 | true | CCC1CC(C(C)C2(C)CC3(CCC3)C2)CC1C | O=C(C1CC2(CCC2)C1)N1CCCC1 | 259.296 | 61.4088 | 1.4476 | 2 | 1 |
CCNC1C[C@@H]2CC[C@H](C1)N2[C@@H](C)C(=O)N1CCC1 | 2,089,708,673 | CRCHPKNJJLYPOV-FUDCBSFHSA-N | 265.401 | 1.212 | 0 | 10 | CDAE | null | CCNC1C[C@H]2CC[C@@H](C1)N2[C@@H](C)C(=O)N1CCC1 | false | CCCC1CC2CCC(C1)C2C(C)C(C)C1CCC1 | O=C(CN1C2CCCC1CC2)N1CCC1 | 265.401 | 76.0067 | 1.2121 | 3 | 1 |
N=C(N)c1nccnc1N1CCCSC[C@H]1C1CCC1 | 720,961,532 | JAGXRSCPNNNBGG-NSHDSACASA-N | 291.424 | 1.873 | 0 | 10 | CDAE | null | N=C(N)c1nccnc1N1CCCSC[C@H]1C1CCC1 | true | CC(C)C1CCCCC1C1CCCCCC1C1CCC1 | c1cnc(N2CCCSCC2C2CCC2)cn1 | 291.424 | 83.4651 | 1.87267 | 5 | 2 |
CCCOCC1CN([C@@H](CC(=O)C(C)(C)C)C(=O)O)C1 | 2,172,640,789 | JXAVEXYCAZZVCU-LBPRGKRZSA-N | 285.384 | 1.803 | 0 | 10 | CDAE | null | CCCOCC1CN([C@@H](CC(=O)C(C)(C)C)C(=O)O)C1 | true | CCCCCC1CC(C(CC(C)C(C)(C)C)C(C)C)C1 | C1CNC1 | 285.384 | 76.6758 | 1.8033 | 4 | 1 |
N[C@@H]1C[C@H](C(=O)NC2CC(C(F)(F)F)C2)[C@H]2C[C@H]21 | 2,047,462,540 | PAXPRVOKDUKFIS-ZPXHUYOWSA-N | 262.275 | 1.427 | 0 | 10 | CDAE | null | N[C@@H]1C[C@H](C(=O)NC2CC(C(F)(F)F)C2)[C@H]2C[C@H]21 | true | CC(CC1CC(C(C)(C)C)C1)C1CC(C)C2CC12 | O=C(NC1CCC1)C1CCC2CC21 | 262.275 | 58.3891 | 1.4268 | 2 | 2 |
CCOC(=O)[C@@H](NC1CC1)[C@H](C)N(C)CC1(C)CC1 | 710,761,262 | RGHYOEJRHHTLAC-AAEUAGOBSA-N | 268.401 | 1.791 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](NC1CC1)[C@H](C)N(C)CC1(C)CC1 | true | CCCC(C)C(CC1CC1)C(C)C(C)CC1(C)CC1 | C(CNC1CC1)NCC1CC1 | 268.401 | 76.0117 | 1.7905 | 4 | 1 |
Cc1ncnc([C@H](NN)[C@H]2C[C@H]2C(C)(F)F)c1C | 2,085,532,137 | XPCOZTXJYNYSOU-IQJOONFLSA-N | 256.3 | 1.889 | 0 | 10 | CDAE | null | Cc1ncnc([C@H](NN)[C@H]2C[C@H]2C(C)(F)F)c1C | true | CCC(C1CCCC(C)C1C)C1CC1C(C)(C)C | c1cc(CC2CC2)ncn1 | 256.3 | 63.7881 | 1.88914 | 4 | 2 |
COCC(C)(C)CC(=O)N[C@H](C)CN(C)C(=O)C1CCC1 | 1,395,515,898 | KEPZSXGQAMJRLI-GFCCVEGCSA-N | 298.427 | 1.812 | 0 | 10 | CDAE | null | COCC(C)(C)CC(=O)N[C@H](C)CN(C)C(=O)C1CCC1 | true | CCCC(C)(C)CC(C)CC(C)CC(C)C(C)C1CCC1 | C1CCC1 | 298.427 | 82.8567 | 1.8123 | 3 | 1 |
CN(CC1CCC(O)(CN)CC1)C[C@@H]1C[C@@H]2C[C@@H]2CO1 | 2,179,458,017 | KJNXWPINESPFDS-RDRUIREHSA-N | 282.428 | 1.223 | 0 | 10 | CDAE | null | CN(CC1CCC(O)(CN)CC1)C[C@@H]1C[C@@H]2C[C@@H]2CO1 | true | CCC1(C)CCC(CC(C)CC2CCC3CC3C2)CC1 | C1CCC(CNCC2CC3CC3CO2)CC1 | 282.428 | 79.4132 | 1.2232 | 4 | 2 |
CC(C)N1CC[C@H](NCC(F)(F)[C@@H]2CCOC2)C1 | 2,065,548,276 | IIBGACINBRPPIF-NEPJUHHUSA-N | 262.344 | 1.731 | 0 | 10 | CDAE | null | CC(C)N1CC[C@H](NCC(F)(F)[C@@H]2CCOC2)C1 | true | CC(C)C1CCC(CCC(C)(C)C2CCCC2)C1 | C1CC(NCCC2CCOC2)CN1 | 262.344 | 66.9897 | 1.7305 | 3 | 1 |
CS(=O)(=O)[C@@H]1CCN([C@]2(CN)CCCC(F)(F)C2)C1 | 2,123,310,880 | FVFDXWPOJHXPRJ-GHMZBOCLSA-N | 296.383 | 1.012 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@@H]1CCN([C@]2(CN)CCCC(F)(F)C2)C1 | true | CCC1(C2CCC(C(C)(C)C)C2)CCCC(C)(C)C1 | C1CCC(N2CCCC2)CC1 | 296.383 | 70.0222 | 1.0121 | 4 | 1 |
CN1CCC[C@@H](OC(=O)[C@H](N)c2cccs2)C1 | 2,021,061,336 | DKEUULVQFLPTQE-MWLCHTKSSA-N | 254.355 | 1.385 | 0 | 10 | CDAE | null | CN1CCC[C@@H](OC(=O)[C@H](N)c2cccs2)C1 | true | CC1CCCC(CC(C)C(C)C2CCCC2)C1 | O=C(Cc1cccs1)OC1CCCNC1 | 254.355 | 67.8584 | 1.3853 | 5 | 1 |
CC[C@H]1CN(Cc2ccc(C(=O)O)o2)CCN1C | 110,725,290 | KNTLMMRJIYEETR-JTQLQIEISA-N | 252.314 | 1.504 | 0 | 10 | CDAE | null | CC[C@H]1CN(Cc2ccc(C(=O)O)o2)CCN1C | true | CCC1CC(CC2CCC(C(C)C)C2)CCC1C | c1coc(CN2CCNCC2)c1 | 252.314 | 67.6533 | 1.5038 | 4 | 1 |
CCN(CCCC(=O)O)[C@H]1C[C@@H](CN)C12CCC2 | 2,076,950,459 | DNRQNDCSURELIT-RYUDHWBXSA-N | 254.374 | 1.691 | 0 | 10 | CDAE | null | CCN(CCCC(=O)O)[C@H]1C[C@@H](CN)C12CCC2 | true | CCC(CCCC(C)C)C1CC(CC)C12CCC2 | C1CC2(C1)CCC2 | 254.374 | 71.3502 | 1.6906 | 3 | 2 |
CN1CCN(Cc2nc(C(C)(C)C)c(C(=O)O)s2)CC1 | 62,491,889 | MNBJBHGMKQIFOO-UHFFFAOYSA-N | 297.424 | 1.886 | 0 | 10 | CDAE | null | CN1CCN(Cc2nc(C(C)(C)C)c(C(=O)O)s2)CC1 | true | CC1CCC(CC2CC(C(C)C)C(C(C)(C)C)C2)CC1 | c1csc(CN2CCNCC2)n1 | 297.424 | 80.5473 | 1.8862 | 5 | 1 |
CC(C)(O)C(C)(C)NC(=O)C[C@@H](O)c1cccc(F)c1 | 272,121,126 | JQATZTAHKAATAP-GFCCVEGCSA-N | 283.343 | 1.915 | 0 | 10 | CDAE | null | CC(C)(O)C(C)(C)NC(=O)C[C@@H](O)c1cccc(F)c1 | true | CC1CCCC(C(C)CC(C)CC(C)(C)C(C)(C)C)C1 | c1ccccc1 | 283.343 | 74.4963 | 1.9149 | 3 | 3 |
Cn1cc([S@](C)(=O)=NC[C@H]2C[C@H]3CC[C@H]2CNC3)cn1 | 2,173,217,592 | NZHXQEHGHANEDM-WUVMZXDYSA-N | 296.44 | 1.513 | 0 | 10 | CDAE | null | Cn1cc([S@](C)(=O)=NC[C@H]2C[C@H]3CC[C@H]2CNC3)cn1 | true | CC1CCC(C(C)(C)CCC2CC3CCCC2CC3)C1 | O=[SH](=NCC1CC2CCC1CNC2)c1cn[nH]c1 | 296.44 | 80.0261 | 1.5125 | 5 | 1 |
C[C@@H](F)[C@H](N)C(=O)NCC1([C@H]2CCCO2)CCC1 | 2,069,846,334 | FBOWBEGTDVLQPI-MXWKQRLJSA-N | 258.337 | 1.137 | 0 | 10 | CDAE | null | C[C@@H](F)[C@H](N)C(=O)NCC1([C@H]2CCCO2)CCC1 | true | CC(C)C(C)C(C)CCC1(C2CCCC2)CCC1 | C1CC(C2CCCO2)C1 | 258.337 | 66.8131 | 1.1372 | 3 | 2 |
O=c1nc(O)c(F)c(O)n1CCc1ccccc1 | 2,047,267,836 | GROWSZFSXATTEA-UHFFFAOYSA-N | 250.229 | 1.036 | 0 | 10 | CDAE | null | O=c1nc(O)c(F)c(O)n1CCc1ccccc1 | true | CC1CC(C)C(CCC2CCCCC2)C(C)C1C | O=c1ncccn1CCc1ccccc1 | 250.229 | 61.9306 | 1.0363 | 5 | 2 |
C[C@]1(C(=O)NC2C[C@@H]3CSC[C@H](C2)C3=O)CCCOC1 | 2,285,890,362 | MDQCIONDHYJHFL-BTQFLJHSSA-N | 297.42 | 1.63 | 0 | 10 | CDAE | null | C[C@]1(C(=O)NC2C[C@H]3CSC[C@@H](C2)C3=O)CCCOC1 | false | CC1C2CCCC1CC(CC(C)C1(C)CCCCC1)C2 | O=C(NC1CC2CSCC(C1)C2=O)C1CCCOC1 | 297.42 | 78.6367 | 1.63 | 4 | 1 |
CN(C)CC1CCN(C2CC(N)(C(F)(F)F)C2)CC1 | 2,340,419,988 | HFARXCFZXRXZKR-UHFFFAOYSA-N | 279.35 | 1.682 | 0 | 10 | CDAE | null | CN(C)CC1CCN(C2CC(N)(C(F)(F)F)C2)CC1 | true | CC(C)CC1CCC(C2CC(C)(C(C)(C)C)C2)CC1 | C1CCN(C2CCC2)CC1 | 279.35 | 68.8464 | 1.6822 | 3 | 1 |
CCC[C@@](O)(COC)[C@H](N)c1scnc1OC | 2,001,419,662 | ATFZDHVNWRLQSB-MWLCHTKSSA-N | 260.359 | 1.329 | 0 | 10 | CDAE | null | CCC[C@@](O)(COC)[C@H](N)c1scnc1OC | true | CCCC(C)(CCC)C(C)C1CCCC1CC | c1cscn1 | 260.359 | 67.3282 | 1.3291 | 6 | 2 |
O=C(c1cnc2ccccc2n1)N1C[C@@H]2C[C@H](C1)[C@H]2O | 2,286,210,105 | HXJDCZJIMLLROT-WDAIWFPHSA-N | 269.304 | 1.083 | 0 | 10 | CDAE | null | O=C(c1cnc2ccccc2n1)N1C[C@H]2C[C@@H](C1)[C@@H]2O | false | CC(C1CCC2CCCCC2C1)C1CC2CC(C1)C2C | O=C(c1cnc2ccccc2n1)N1CC2CC(C2)C1 | 269.304 | 73.0453 | 1.0826 | 4 | 1 |
N=C(NO)[C@@H](CN1CC=C[C@@H]1CO)C1CCCCC1 | 2,119,849,566 | SRCDOVOEPSJTKO-OLZOCXBDSA-N | 267.373 | 1.372 | 0 | 10 | CDAE | null | N=C(NO)[C@@H](CN1CC=C[C@@H]1CO)C1CCCCC1 | true | CCC(C)C(CC1CCCC1CC)C1CCCCC1 | C1=CCN(CCC2CCCCC2)C1 | 267.373 | 74.3007 | 1.37167 | 4 | 4 |
CN1C[C@@H](NC(=O)C2(C3CCC3)CCC2)CCC1=O | 336,289,391 | RCQBEDJJCGSCNL-LBPRGKRZSA-N | 264.369 | 1.694 | 0 | 10 | CDAE | null | CN1C[C@@H](NC(=O)C2(C3CCC3)CCC2)CCC1=O | true | CC1CCC(CC(C)C2(C3CCC3)CCC2)CC1C | O=C1CCC(NC(=O)C2(C3CCC3)CCC2)CN1 | 264.369 | 72.4267 | 1.6938 | 2 | 1 |
COCC1(C)CC(N(C)C[C@]2(C)COCCN2)C1 | 2,261,014,648 | MGULWGOESZFUSJ-JXQTWKCFSA-N | 256.39 | 1.112 | 0 | 10 | CDAE | null | COCC1(C)CC(N(C)C[C@]2(C)COCCN2)C1 | true | CCCC1(C)CC(C(C)CC2(C)CCCCC2)C1 | C1CC(NCC2COCCN2)C1 | 256.39 | 72.8617 | 1.1118 | 4 | 1 |
CCCn1nccc1[C@@H](NN)c1ccc(OC)nc1 | 382,141,894 | FBHNNLQDALPRKE-ZDUSSCGKSA-N | 261.329 | 1.249 | 0 | 10 | CDAE | null | CCCn1nccc1[C@@H](NN)c1ccc(OC)nc1 | true | CCCC1CCCC1C(CC)C1CCC(CC)CC1 | c1cncc(Cc2ccn[nH]2)c1 | 261.329 | 72.4731 | 1.2494 | 6 | 2 |
COc1cccc(CN[C@@H]2C[C@H](C(=O)O)[C@@H]3C[C@H]23)c1 | 1,878,843,715 | RAEGOINCNJBJGM-ZOBORPQBSA-N | 261.321 | 1.894 | 0 | 10 | CDAE | null | COc1cccc(CN[C@@H]2C[C@H](C(=O)O)[C@@H]3C[C@@H]32)c1 | false | CCC1CCCC(CCC2CC(C(C)C)C3CC23)C1 | c1ccc(CNC2CCC3CC32)cc1 | 261.321 | 70.9615 | 1.894 | 3 | 2 |
CC1(CNC[C@@H]2CCOCC[C@@H]2N)CC(F)(F)C1 | 2,056,982,814 | VFUNELOEJSETKR-QWRGUYRKSA-N | 262.344 | 1.765 | 0 | 10 | CDAE | null | CC1(CNC[C@@H]2CCOCC[C@@H]2N)CC(F)(F)C1 | true | CC1CCCCCC1CCCC1(C)CC(C)(C)C1 | C1CC(CNCC2CCCOCC2)C1 | 262.344 | 66.6761 | 1.7653 | 3 | 2 |
COc1cc([C@@H](N)[C@@]2(O)[C@H]3CC[C@H]4[C@@H](C3)C[C@H]42)ncn1 | 2,198,025,929 | MJJGXDIRIVDHRL-AJABAVSMSA-N | 275.352 | 1.282 | 0 | 10 | CDAE | null | COc1cc([C@@H](N)[C@@]2(O)[C@H]3CC[C@H]4[C@@H](C3)C[C@H]42)ncn1 | true | CCC1CCCC(C(C)C2(C)C3CCC4C(C3)CC42)C1 | c1cc(CC2C3CCC4C(C3)CC42)ncn1 | 275.352 | 72.8902 | 1.2821 | 5 | 2 |
CN1CC(CN[C@@]2(C(=O)O)CC[C@@H]3[C@H](C2)C3(F)F)C1 | 2,348,508,114 | MUVLZPHYXCWPIS-SCVCMEIPSA-N | 274.311 | 1.026 | 0 | 10 | CDAE | null | CN1CC(CN[C@@]2(C(=O)O)CC[C@@H]3[C@H](C2)C3(F)F)C1 | true | CC1CC(CCC2(C(C)C)CCC3C(C2)C3(C)C)C1 | C1NCC1CNC1CCC2CC2C1 | 274.311 | 65.1345 | 1.0262 | 3 | 2 |
CO[C@H]1C[C@@H]([C@H](NN)c2ccn(C(C)C)n2)C[C@H]1OC | 2,187,299,617 | CWVFMLHXDUPQLV-GHYVTOPFSA-N | 282.388 | 1.408 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H]([C@H](NN)c2ccn(C(C)C)n2)C[C@H]1OC | true | CCC1CC(C(CC)C2CCC(C(C)C)C2)CC1CC | c1cc(CC2CCCC2)n[nH]1 | 282.388 | 76.9941 | 1.4084 | 6 | 2 |
OC[C@H](F)C1CCN(CCC[C@@H]2CCCN2)CC1 | 2,044,855,950 | LAKRUQAJFIOIJH-KBPBESRZSA-N | 258.381 | 1.561 | 0 | 10 | CDAE | null | OC[C@H](F)C1CCN(CCC[C@@H]2CCCN2)CC1 | true | CCC(C)C1CCC(CCCC2CCCC2)CC1 | C1CCN(CCCC2CCCN2)CC1 | 258.381 | 71.4045 | 1.561 | 3 | 2 |
CCc1ccc(C(=O)N(CC)CCNCC(=O)NC)cc1 | 1,715,771,246 | ZNCVXVPEGAVPHM-UHFFFAOYSA-N | 291.395 | 1.047 | 0 | 10 | CDAE | null | CCc1ccc(C(=O)N(CC)CCNCC(=O)NC)cc1 | true | CCC(C)CCCCC(CC)C(C)C1CCC(CC)CC1 | c1ccccc1 | 291.395 | 84.3339 | 1.0467 | 3 | 2 |
CN1CC[C@@H]2[C@@H]1CCCN2S(=O)(=O)c1ccccc1F | 2,183,751,637 | UJPDFGXWLXVSJT-QWHCGFSZSA-N | 298.383 | 1.683 | 0 | 10 | CDAE | null | CN1CC[C@@H]2[C@@H]1CCCN2S(=O)(=O)c1ccccc1F | true | CC1CCC2C1CCCC2C(C)(C)C1CCCCC1C | O=S(=O)(c1ccccc1)N1CCCC2NCCC21 | 298.383 | 74.3488 | 1.6829 | 3 | 0 |
C[C@H]1CCCC[C@]1(O)CNC(=O)CNCc1ccccc1 | 1,901,104,983 | LULRROVGJOIHET-YOEHRIQHSA-N | 290.407 | 1.834 | 0 | 10 | CDAE | null | C[C@H]1CCCC[C@]1(O)CNC(=O)CNCc1ccccc1 | true | CC(CCCC1CCCCC1)CCC1(C)CCCCC1C | O=C(CNCc1ccccc1)NCC1CCCCC1 | 290.407 | 83.7402 | 1.8336 | 3 | 3 |
C[C@@H]1CCCN(c2cnnn2C2CC2)[C@@H]1CCO | 2,219,514,160 | QRNRLPFQIOYTFA-ZYHUDNBSSA-N | 250.346 | 1.6 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(c2cnnn2C2CC2)[C@@H]1CCO | true | CCCC1C(C)CCCC1C1CCCC1C1CC1 | c1nnn(C2CC2)c1N1CCCCC1 | 250.346 | 69.5278 | 1.6003 | 5 | 1 |
C[C@H](NC(=O)N(C)CC1CSC1)c1nc(C(=O)O)co1 | 2,153,368,595 | SWOWLHZZHYQLDC-ZETCQYMHSA-N | 299.352 | 1.438 | 0 | 10 | CDAE | null | C[C@H](NC(=O)N(C)CC1CSC1)c1nc(C(=O)O)co1 | true | CC(C)C1CCC(C(C)CC(C)C(C)CC2CCC2)C1 | O=C(NCc1ncco1)NCC1CSC1 | 299.352 | 73.854 | 1.4382 | 5 | 2 |
C[C@]1(CO)CCCN([C@@H]2[C@H]3C[C@@H]4CN[C@H]2[C@H]4C3)C1 | 688,113,173 | BFQBHIFJCUKPAL-HGPDSQILSA-N | 250.386 | 1.077 | 0 | 10 | CDAE | null | C[C@]1(CO)CCCN([C@@H]2[C@H]3C[C@@H]4CN[C@H]2[C@H]4C3)C1 | true | CCC1(C)CCCC(C2C3CC4CCC2C4C3)C1 | C1CCN(C2C3CC4CNC2C4C3)CC1 | 250.386 | 71.2825 | 1.0772 | 3 | 2 |
CN[C@H](CCCCC(F)F)[C@@]1(O)CCS(=O)(=O)[C@@H]1C | 2,230,086,299 | JTURFCKYCDBEAC-CKYFFXLPSA-N | 299.383 | 1.338 | 0 | 10 | CDAE | null | CN[C@H](CCCCC(F)F)[C@@]1(O)CCS(=O)(=O)[C@@H]1C | true | CCC(CCCCC(C)C)C1(C)CCC(C)(C)C1C | O=S1(=O)CCCC1 | 299.383 | 70.1353 | 1.338 | 4 | 2 |
CC[C@@](CO[C@H]1COCC1(F)F)(NC(C)C)C(=O)O | 2,142,911,005 | CSLFSDPTVCAWPE-ONGXEEELSA-N | 281.299 | 1.269 | 0 | 10 | CDAE | null | CC[C@@](CO[C@H]1COCC1(F)F)(NC(C)C)C(=O)O | true | CCC(CCC1CCCC1(C)C)(CC(C)C)C(C)C | C1CCOC1 | 281.299 | 64.4355 | 1.2685 | 4 | 2 |
Cc1cc(OC(C)C)nc(N2CCC(OCCN)CC2)n1 | 169,287,644 | HIYLIWSPIXCUNQ-UHFFFAOYSA-N | 294.399 | 1.516 | 0 | 10 | CDAE | null | Cc1cc(OC(C)C)nc(N2CCC(OCCN)CC2)n1 | true | CCCCC1CCC(C2CC(C)CC(CC(C)C)C2)CC1 | c1cnc(N2CCCCC2)nc1 | 294.399 | 82.7744 | 1.51632 | 6 | 1 |
CCOCCN[C@H]1CCN(C(=O)c2ccco2)[C@H](C)C1 | 1,483,896,784 | UYSFPPFSKVDYKC-OLZOCXBDSA-N | 280.368 | 1.899 | 0 | 10 | CDAE | null | CCOCCN[C@H]1CCN(C(=O)c2ccco2)[C@H](C)C1 | true | CCCCCCC1CCC(C(C)C2CCCC2)C(C)C1 | O=C(c1ccco1)N1CCCCC1 | 280.368 | 76.7242 | 1.8988 | 4 | 1 |
CCN(CC)CCOC(=O)C1(N)CC2(CCC2)C1 | 2,055,657,620 | QGVJEQVOVGQOQP-UHFFFAOYSA-N | 254.374 | 1.533 | 0 | 10 | CDAE | null | CCN(CC)CCOC(=O)C1(N)CC2(CCC2)C1 | true | CCC(CC)CCCC(C)C1(C)CC2(CCC2)C1 | C1CC2(C1)CCC2 | 254.374 | 71.1834 | 1.533 | 4 | 1 |
CC[C@@H]1CN([C@@](C)(CN)C2CCOCC2)C[C@@H](C)O1 | 2,112,117,790 | GNQDOFBPBYCBAK-YUELXQCFSA-N | 270.417 | 1.63 | 0 | 10 | CDAE | null | CC[C@@H]1CN([C@@](C)(CN)C2CCOCC2)C[C@@H](C)O1 | true | CCC1CC(C)CC(C(C)(CC)C2CCCCC2)C1 | C1CC(CN2CCOCC2)CCO1 | 270.417 | 77.2014 | 1.6297 | 4 | 1 |
O=C(O)[C@]1(NCC2CC3(CCC3)C2)C[C@@H]2OCC[C@@H]21 | 2,346,708,970 | SKKNYGXELOOGOK-HUBLWGQQSA-N | 265.353 | 1.789 | 0 | 10 | CDAE | null | O=C(O)[C@]1(NCC2CC3(CCC3)C2)C[C@@H]2OCC[C@@H]21 | true | CC(C)C1(CCC2CC3(CCC3)C2)CC2CCCC21 | C1CC2(C1)CC(CNC1CC3OCCC13)C2 | 265.353 | 69.8415 | 1.7885 | 3 | 2 |
C[C@H](CN(C)C(=O)C(C)(C)F)NC(=O)c1ccc(F)nc1 | 1,701,587,938 | CXJXBNYMLQDZQV-SECBINFHSA-N | 299.321 | 1.546 | 0 | 10 | CDAE | null | C[C@H](CN(C)C(=O)C(C)(C)F)NC(=O)c1ccc(F)nc1 | true | CC1CCC(C(C)CC(C)CC(C)C(C)C(C)(C)C)CC1 | c1ccncc1 | 299.321 | 73.9472 | 1.5455 | 3 | 1 |
COC[C@@H]1CCCN1C1(CN)C[C@@H]2CSC[C@H]2C1 | 2,042,840,851 | FLRNFDOITQELAM-UPJWGTAASA-N | 270.442 | 1.568 | 0 | 10 | CDAE | null | COC[C@@H]1CCCN1C1(CN)C[C@@H]2CSC[C@H]2C1 | true | CCCC1CCCC1C1(CC)CC2CCCC2C1 | C1CCN(C2CC3CSCC3C2)C1 | 270.442 | 76.9284 | 1.5677 | 4 | 1 |
C[C@H](C(=N)NO)N1CCN(C[C@@H]2CC[C@H]3C[C@@H]3C2)CC1 | 403,325,733 | ODGUMAAMAMKEQS-MQYQWHSLSA-N | 280.416 | 1.385 | 0 | 10 | CDAE | null | C[C@H](C(=N)NO)N1CCN(C[C@@H]2CC[C@H]3C[C@@H]3C2)CC1 | true | CCC(C)C(C)C1CCC(CC2CCC3CC3C2)CC1 | C1CN(CC2CCC3CC3C2)CCN1 | 280.416 | 79.0619 | 1.38477 | 4 | 3 |
N[C@@H]1CCO[C@H](C(=O)OCC[C@@]23CCC[C@@H]2C3)C1 | 2,073,944,402 | PKTJOPOOBCQBMW-NRWUCQMLSA-N | 253.342 | 1.616 | 0 | 10 | CDAE | null | N[C@@H]1CCO[C@H](C(=O)OCC[C@@]23CCC[C@@H]2C3)C1 | true | CC1CCCC(C(C)CCCC23CCCC2C3)C1 | O=C(OCCC12CCCC1C2)C1CCCCO1 | 253.342 | 66.9164 | 1.6162 | 4 | 1 |
CCN(CC)CCCn1ccc(=O)c(OCC(=O)O)c1 | 1,860,776,681 | GOGQAMSTGVEFAK-UHFFFAOYSA-N | 282.34 | 1.044 | 0 | 10 | CDAE | null | CCN(CC)CCCn1ccc(=O)c(OCC(=O)O)c1 | true | CCC(CC)CCCC1CCC(C)C(CCC(C)C)C1 | O=c1cc[nH]cc1 | 282.34 | 76.2378 | 1.0436 | 5 | 1 |
CN(c1cccc(F)n1)[C@@H]1CO[C@@]2(CCOC2)C1 | 2,058,600,491 | CCVHAFBOARRROL-GWCFXTLKSA-N | 252.289 | 1.605 | 0 | 10 | CDAE | null | CN(c1cccc(F)n1)[C@@H]1CO[C@@]2(CCOC2)C1 | true | CC1CCCC(C(C)C2CCC3(CCCC3)C2)C1 | c1ccc(NC2COC3(CCOC3)C2)nc1 | 252.289 | 65.122 | 1.6049 | 4 | 0 |
Cn1ncc(Cl)c1S(=O)(=O)Nc1cccnc1F | 401,447,801 | JLURHRACYQQDPQ-UHFFFAOYSA-N | 290.707 | 1.408 | 0 | 10 | CDAE | null | Cn1ncc(Cl)c1S(=O)(=O)Nc1cccnc1F | true | CC1CCCCC1CC(C)(C)C1C(C)CCC1C | O=S(=O)(Nc1cccnc1)c1ccn[nH]1 | 290.707 | 63.2215 | 1.4084 | 5 | 1 |
C[C@H](NC(=O)NO[C@H](C(=O)O)C1CC1)C(C)(F)F | 709,013,187 | ZBNCIRSWVKDRSO-FSPLSTOPSA-N | 266.244 | 1.124 | 0 | 10 | CDAE | null | C[C@H](NC(=O)NO[C@H](C(=O)O)C1CC1)C(C)(F)F | true | CC(CCC(C(C)C)C1CC1)CC(C)C(C)(C)C | C1CC1 | 266.244 | 56.9832 | 1.1241 | 3 | 3 |
CN[C@@H]1CCOCC[C@H]1c1nc(C[C@H]2CCOC2)no1 | 2,165,391,705 | WGIZGRHGVPIRNP-IJLUTSLNSA-N | 281.356 | 1.131 | 0 | 10 | CDAE | null | CN[C@@H]1CCOCC[C@H]1c1nc(C[C@H]2CCOC2)no1 | true | CCC1CCCCCC1C1CCC(CC2CCCC2)C1 | C1COCCC(c2nc(CC3CCOC3)no2)C1 | 281.356 | 72.5697 | 1.1306 | 6 | 1 |
COc1ncc(Cl)cc1C(CF)(CF)OCC(=O)O | 2,277,941,163 | CJAGANLMMNNBNZ-UHFFFAOYSA-N | 295.669 | 1.979 | 0 | 10 | CDAE | null | COc1ncc(Cl)cc1C(CF)(CF)OCC(=O)O | true | CCC1CCC(C)CC1C(CC)(CC)CCC(C)C | c1ccncc1 | 295.669 | 63.0148 | 1.9791 | 4 | 1 |
COC[C@@H](C)NC[C@H]1C[C@H](NC(=O)c2ccc(C)nc2)C1 | 1,485,675,544 | YKZOIXIUARDJLE-UMVBOHGHSA-N | 291.395 | 1.523 | 0 | 10 | CDAE | null | COC[C@@H](C)NC[C@H]1C[C@H](NC(=O)c2ccc(C)nc2)C1 | true | CCCC(C)CCC1CC(CC(C)C2CCC(C)CC2)C1 | O=C(NC1CCC1)c1cccnc1 | 291.395 | 82.2929 | 1.52292 | 4 | 2 |
CCN(C)[C@H]1CCN(C2C[C@@H](OC)[C@H](OC)C2)C1 | 2,296,900,414 | ULOUMNDSMWIHCE-IACUBPJLSA-N | 256.39 | 1.205 | 0 | 10 | CDAE | null | CCN(C)[C@H]1CCN(C2C[C@@H](OC)[C@H](OC)C2)C1 | true | CCC(C)C1CCC(C2CC(CC)C(CC)C2)C1 | C1CCC(N2CCCC2)C1 | 256.39 | 72.898 | 1.2048 | 4 | 0 |
C[C@@H]1C[C@@](C(=O)O)([C@H]2[C@H]3CC[C@@H](C3)[C@@H]2O)CCO1 | 2,311,291,708 | AAVDXUPKKCRZBM-AVBVAVMWSA-N | 254.326 | 1.663 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@](C(=O)O)([C@H]2[C@H]3CC[C@@H](C3)[C@@H]2O)CCO1 | true | CC1CCCC(C(C)C)(C2C3CCC(C3)C2C)C1 | C1CC(C2CC3CCC2C3)CCO1 | 254.326 | 65.0446 | 1.6633 | 3 | 2 |
COC[C@@H]1CC[C@@H]1NC(=O)c1cc(N)ccc1N(C)C | 2,207,401,562 | ZXJXHYFXJVQCAB-GWCFXTLKSA-N | 277.368 | 1.49 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@@H]1NC(=O)c1cc(N)ccc1N(C)C | true | CCCC1CCC1CC(C)C1CC(C)CCC1C(C)C | O=C(NC1CCC1)c1ccccc1 | 277.368 | 81.0356 | 1.4896 | 4 | 2 |
CC(C)N1CC[C@H](O[C@H]2C[C@H]3CC[C@H]2CN3)C1=O | 2,315,688,212 | CFXXAUPLMAPTHS-RNJOBUHISA-N | 252.358 | 1.153 | 0 | 10 | CDAE | null | CC(C)N1CC[C@H](O[C@H]2C[C@H]3CC[C@H]2CN3)C1=O | true | CC(C)C1CCC(CC2CC3CCC2CC3)C1C | O=C1NCCC1OC1CC2CCC1CN2 | 252.358 | 69.2587 | 1.1528 | 3 | 1 |
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