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]1NC[C@@]1(C(=O)O)N(CCOC)C1CCCC1 | 2,348,596,491 | PLESQUXDLHOEBZ-TZMCWYRMSA-N | 270.373 | 1.083 | 0 | 10 | CDAE | null | CC[C@H]1NC[C@@]1(C(=O)O)N(CCOC)C1CCCC1 | true | CCCCC(C1CCCC1)C1(C(C)C)CCC1CC | C1CCC(NC2CNC2)C1 | 270.373 | 73.2865 | 1.0826 | 4 | 2 |
C[C@@H]1C[C@H]1CCCN(C)CC[C@@H](NC1CC1)C(N)=O | 2,126,479,374 | NHTYCHRDSFNEHN-YRGRVCCFSA-N | 267.417 | 1.35 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1CCCN(C)CC[C@@H](NC1CC1)C(N)=O | true | CC(CCCC1CC1C)CCC(CC1CC1)C(C)C | C(CNCCCC1CC1)CNC1CC1 | 267.417 | 77.7591 | 1.3504 | 3 | 2 |
CCCN[C@@H]1CCCC[C@H]1NS(=O)(=O)C(F)F | 716,035,308 | BSALAHAQIFAYBD-RKDXNWHRSA-N | 270.345 | 1.439 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCCC[C@H]1NS(=O)(=O)C(F)F | true | CCCCC1CCCCC1CC(C)(C)C(C)C | C1CCCCC1 | 270.345 | 62.3972 | 1.4392 | 3 | 2 |
CN(CCCOc1cccc(N)c1)[C@H]1C[C@@H](O)C1 | 2,217,532,443 | ZIAKVYKZUKMRFU-BETUJISGSA-N | 250.342 | 1.493 | 0 | 10 | CDAE | null | CN(CCCOc1cccc(N)c1)[C@H]1C[C@@H](O)C1 | true | CC1CCCC(CCCCC(C)C2CC(C)C2)C1 | c1ccc(OCCCNC2CCC2)cc1 | 250.342 | 72.6252 | 1.4928 | 4 | 2 |
Cc1nc([C@@H](N)[C@](C)(O)C(F)F)c2ccccc2n1 | 2,271,643,193 | YPCKBPROJSTDBW-YPMHNXCESA-N | 267.279 | 1.954 | 0 | 10 | CDAE | null | Cc1nc([C@@H](N)[C@](C)(O)C(F)F)c2ccccc2n1 | true | CC1CC2CCCCC2C(C(C)C(C)(C)C(C)C)C1 | c1ccc2ncncc2c1 | 267.279 | 67.8312 | 1.95412 | 4 | 2 |
CC(C)[C@](O)(C(=O)O)[C@]1(O)C[C@H]2CCC[C@@](F)(C2)C1 | 2,118,928,439 | ICSMJMAVDYBQQX-GHYVTOPFSA-N | 274.332 | 1.882 | 0 | 10 | CDAE | null | CC(C)[C@](O)(C(=O)O)[C@]1(O)C[C@H]2CCC[C@@](F)(C2)C1 | true | CC(C)C(C)(C(C)C)C1(C)CC2CCCC(C)(C2)C1 | C1CC2CCCC(C1)C2 | 274.332 | 67.4044 | 1.8815 | 3 | 3 |
CC[C@H](C)C(=O)N(C)CCNCc1cnc(C)o1 | 1,493,483,553 | YBOQCCNNJPOBHK-JTQLQIEISA-N | 253.346 | 1.577 | 0 | 10 | CDAE | null | CC[C@H](C)C(=O)N(C)CCNCc1cnc(C)o1 | true | CCC(C)C(C)C(C)CCCCC1CCC(C)C1 | c1cocn1 | 253.346 | 70.0387 | 1.57712 | 4 | 1 |
CCCN[C@H]1COC[C@H]1C(=O)N1CCCCC12CC2 | 1,915,573,685 | SSLCJMBXGIFNGA-OLZOCXBDSA-N | 266.385 | 1.546 | 0 | 10 | CDAE | null | CCCN[C@H]1COC[C@H]1C(=O)N1CCCCC12CC2 | true | CCCCC1CCCC1C(C)C1CCCCC12CC2 | O=C(C1CCOC1)N1CCCCC12CC2 | 266.385 | 73.9197 | 1.5461 | 3 | 1 |
COCC(COC)C[C@@H](O)C1(N)CC(C(F)F)C1 | 2,078,648,979 | GPMGXDVXFJTMPL-SQLBVSGCSA-N | 267.316 | 1.019 | 0 | 10 | CDAE | null | COCC(COC)C[C@@H](O)C1(N)CC(C(F)F)C1 | true | CCCC(CCC)CC(C)C1(C)CC(C(C)C)C1 | C1CCC1 | 267.316 | 63.5122 | 1.019 | 4 | 2 |
Cn1cnc2sc(C(=O)N[C@H](CC3CC3)C(=O)O)cc21 | 1,969,727,841 | IWHYYLRRIIGBFG-MRVPVSSYSA-N | 293.348 | 1.618 | 0 | 10 | CDAE | null | Cn1cnc2sc(C(=O)N[C@H](CC3CC3)C(=O)O)cc21 | true | CC(C)C(CC1CC1)CC(C)C1CC2CCC(C)C2C1 | O=C(NCCC1CC1)c1cc2[nH]cnc2s1 | 293.348 | 74.822 | 1.6179 | 5 | 2 |
CCOC1(C(=O)NCCC2(C)CCCCC2)CNC1 | 2,114,469,906 | MCRNIHUSXDNNAB-UHFFFAOYSA-N | 268.401 | 1.842 | 0 | 10 | CDAE | null | CCOC1(C(=O)NCCC2(C)CCCCC2)CNC1 | true | CCCC1(C(C)CCCC2(C)CCCCC2)CCC1 | O=C(NCCC1CCCCC1)C1CNC1 | 268.401 | 76.0454 | 1.8416 | 3 | 2 |
C[C@H](C(=O)NC[C@H]1CC[C@@H](NCCO)C1)c1ccccc1 | 1,397,177,389 | UAILYVCIQLBANP-OFQRWUPVSA-N | 290.407 | 1.657 | 0 | 10 | CDAE | null | C[C@H](C(=O)NC[C@H]1CC[C@@H](NCCO)C1)c1ccccc1 | true | CCCCC1CCC(CCC(C)C(C)C2CCCCC2)C1 | O=C(Cc1ccccc1)NCC1CCCC1 | 290.407 | 84.0842 | 1.6569 | 3 | 3 |
CC[C@@H]1CCNC[C@H]1Nc1[nH]c(=N)ccc1OC | 2,056,069,365 | AGQMSQXHAHKTMU-NXEZZACHSA-N | 250.346 | 1.303 | 0 | 10 | CDAE | null | CC[C@@H]1CCNC[C@H]1Nc1[nH]c(=N)ccc1OC | true | CCC1CCCCC1CC1CC(C)CCC1CC | N=c1cccc(NC2CCCNC2)[nH]1 | 250.346 | 71.8778 | 1.30277 | 4 | 4 |
C[C@@H](NC1CN(c2ccncn2)C1)c1cscn1 | 631,747,643 | NHWSOSMCOGSAHR-SECBINFHSA-N | 261.354 | 1.473 | 0 | 10 | CDAE | null | C[C@@H](NC1CN(c2ccncn2)C1)c1cscn1 | true | CC(CC1CC(C2CCCCC2)C1)C1CCCC1 | c1cc(N2CC(NCc3cscn3)C2)ncn1 | 261.354 | 71.6977 | 1.4725 | 6 | 1 |
Cc1c([C@](C)(OCCC(=O)O)[C@H]2C[C@H]2C)nnn1C | 2,275,840,612 | NYKQKSHKNMHMFT-DFAYQTQMSA-N | 267.329 | 1.486 | 0 | 10 | CDAE | null | Cc1c([C@](C)(OCCC(=O)O)[C@H]2C[C@H]2C)nnn1C | true | CC(C)CCCC(C)(C1CC1C)C1CCC(C)C1C | c1[nH]nnc1CC1CC1 | 267.329 | 68.5678 | 1.48602 | 5 | 1 |
CN(C(C)(C)CO)S(=O)(=O)c1c[nH]c2cc(N)ccc12 | 125,744,380 | BONITWKHTAIFEV-UHFFFAOYSA-N | 297.38 | 1.142 | 0 | 10 | CDAE | null | CN(C(C)(C)CO)S(=O)(=O)c1c[nH]c2cc(N)ccc12 | true | CCC(C)(C)C(C)C(C)(C)C1CCC2CC(C)CCC21 | c1ccc2[nH]ccc2c1 | 297.38 | 78.8247 | 1.1415 | 4 | 3 |
C[C@](O)([C@H]1CCCO1)[C@H](N)c1ccc2c(n1)CCCC2 | 2,294,811,112 | QOFDUUFVKWBGPS-OAGGEKHMSA-N | 276.38 | 1.89 | 0 | 10 | CDAE | null | C[C@@](O)([C@H](N)c1ccc2c(n1)CCCC2)[C@H]1CCCO1 | false | CC(C1CCC2CCCCC2C1)C(C)(C)C1CCCC1 | c1cc2c(nc1CCC1CCCO1)CCCC2 | 276.38 | 77.4052 | 1.8902 | 4 | 2 |
C[C@]1(O)C[C@@H]2[C@H]1CCN2C(=O)c1cc(F)cnc1Cl | 2,225,466,633 | NQDAXAULCFCTIU-BREBYQMCSA-N | 284.718 | 1.86 | 0 | 10 | CDAE | null | C[C@]1(O)C[C@@H]2[C@H]1CCN2C(=O)c1cc(F)cnc1Cl | true | CC1CCC(C)C(C(C)C2CCC3C2CC3(C)C)C1 | O=C(c1cccnc1)N1CCC2CCC21 | 284.718 | 67.3773 | 1.8595 | 3 | 1 |
CCO[C@@H]1CN(C)C[C@H]1NC(=O)c1ccc(C(C)=O)s1 | 1,615,687,091 | TWGBWJMGZCBGJX-GHMZBOCLSA-N | 296.392 | 1.4 | 0 | 10 | CDAE | null | CCO[C@@H]1CN(C)C[C@H]1NC(=O)c1ccc(C(C)=O)s1 | true | CCCC1CC(C)CC1CC(C)C1CCC(C(C)C)C1 | O=C(NC1CCNC1)c1cccs1 | 296.392 | 78.4887 | 1.3996 | 5 | 1 |
O=C(O)C[C@H]1C[C@H](N2C(=O)CC3(CCCCC3)C2=O)C1 | 2,168,849,466 | HQCSDHJKSIKIAH-XYPYZODXSA-N | 279.336 | 1.949 | 0 | 10 | CDAE | null | O=C(O)C[C@H]1C[C@H](N2C(=O)CC3(CCCCC3)C2=O)C1 | true | CC(C)CC1CC(C2C(C)CC3(CCCCC3)C2C)C1 | O=C1CC2(CCCCC2)C(=O)N1C1CCC1 | 279.336 | 70.7528 | 1.9491 | 3 | 1 |
O=C1[C@@H]2[C@H](CN1C[C@H]1CC[C@@H]3C[C@H]1CO3)C2(F)F | 2,312,773,848 | IRWPZHBZLMXYKY-XXFSISAASA-N | 257.28 | 1.525 | 0 | 10 | CDAE | null | O=C1[C@@H]2[C@H](CN1C[C@H]1CC[C@@H]3C[C@H]1CO3)C2(F)F | true | CC1C(CC2CCC3CCC2C3)CC2C1C2(C)C | O=C1C2CC2CN1CC1CCC2CC1CO2 | 257.28 | 59.078 | 1.525 | 2 | 0 |
N[C@H]1C[C@@H]2CC[C@H]1C[C@@]2(SCC1COC1)C(=O)O | 2,327,209,865 | QURDRDRJSZLQDW-ZPFDUUQYSA-N | 271.382 | 1.337 | 0 | 10 | CDAE | null | N[C@H]1C[C@@H]2CC[C@H]1C[C@@]2(SCC1COC1)C(=O)O | true | CC1CC2CCC1CC2(CCC1CCC1)C(C)C | C1CC2CCC1CC2SCC1COC1 | 271.382 | 70.5572 | 1.3367 | 4 | 2 |
C[C@H](O[C@@]1(C(=O)O)CCCCNCC1)C(F)F | 2,250,476,757 | ZSIRRNRNSWNIGJ-KWQFWETISA-N | 251.273 | 1.644 | 0 | 10 | CDAE | null | C[C@H](O[C@@]1(C(=O)O)CCCCNCC1)C(F)F | true | CC(C)C(C)CC1(C(C)C)CCCCCCC1 | C1CCCNCCC1 | 251.273 | 58.2555 | 1.6436 | 3 | 2 |
COC[C@]1(C(=O)N[C@@H]2CCCN(C(C)C)C2)CCOC1 | 450,928,659 | HDQWUWRMVAYBFU-UKRRQHHQSA-N | 284.4 | 1.029 | 0 | 10 | CDAE | null | COC[C@]1(C(=O)N[C@@H]2CCCN(C(C)C)C2)CCOC1 | true | CCCC1(C(C)CC2CCCC(C(C)C)C2)CCCC1 | O=C(NC1CCCNC1)C1CCOC1 | 284.4 | 77.6187 | 1.0285 | 4 | 1 |
COCC(COC)C[C@H](N)c1cc(OC)ncc1F | 2,130,889,294 | VBZJXNCEVAWBLO-LBPRGKRZSA-N | 272.32 | 1.528 | 0 | 10 | CDAE | null | COCC(COC)C[C@H](N)c1cc(OC)ncc1F | true | CCCC(CCC)CC(C)C1CC(CC)CCC1C | c1ccncc1 | 272.32 | 69.5344 | 1.5282 | 5 | 1 |
C[C@@H]1C[C@](C(=O)O)(N2CCOCC(C)(C)C2)CCO1 | 2,345,475,684 | NNHQHTUCAZOLQQ-BXUZGUMPSA-N | 271.357 | 1.367 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](C(=O)O)(N2CCOCC(C)(C)C2)CCO1 | true | CC1CCCC(C(C)C)(C2CCCCC(C)(C)C2)C1 | C1COCCN(C2CCOCC2)C1 | 271.357 | 71.1878 | 1.3671 | 4 | 1 |
OCc1cncc(CN[C@@H]2COCCC2(F)F)c1 | 2,086,966,549 | FWENGGWUEYHMDT-LLVKDONJSA-N | 258.268 | 1.088 | 0 | 10 | CDAE | null | OCc1cncc(CN[C@@H]2COCCC2(F)F)c1 | true | CCC1CCCC(CCC2CCCCC2(C)C)C1 | c1cncc(CNC2CCCOC2)c1 | 258.268 | 61.1705 | 1.0877 | 4 | 2 |
COC(=O)C[C@@H](C)Nc1cc(C(=O)O)c(N)cc1F | 2,108,741,890 | UKMPMGBXCDZTOY-ZCFIWIBFSA-N | 270.26 | 1.47 | 0 | 10 | CDAE | null | COC(=O)C[C@@H](C)Nc1cc(C(=O)O)c(N)cc1F | true | CCC(C)CC(C)CC1CC(C(C)C)C(C)CC1C | c1ccccc1 | 270.26 | 67.4894 | 1.4696 | 5 | 3 |
Nc1cc(Cl)c(F)cc1N[C@H]1COCC[C@H]1O | 710,858,286 | COYGRDBNWWBYQM-WDEREUQCSA-N | 260.696 | 1.623 | 0 | 10 | CDAE | null | Nc1cc(Cl)c(F)cc1N[C@H]1COCC[C@H]1O | true | CC1CC(C)C(CC2CCCCC2C)CC1C | c1ccc(NC2CCCOC2)cc1 | 260.696 | 64.6759 | 1.623 | 4 | 3 |
COCCN(CCOC)[C@H](CN)[C@@H]1CCOC(C)(C)C1 | 2,161,586,335 | UBMLCOWCPPBTFG-ZIAGYGMSSA-N | 288.432 | 1.114 | 0 | 10 | CDAE | null | COCCN(CCOC)[C@H](CN)[C@@H]1CCOC(C)(C)C1 | true | CCCCC(CCCC)C(CC)C1CCCC(C)(C)C1 | C1CCOCC1 | 288.432 | 80.9224 | 1.1137 | 5 | 1 |
Cc1cnn(C)c1CN(C)[C@@](C)(CN)c1scnc1C | 2,237,940,278 | LMVKGQDQTXDSDV-AWEZNQCLSA-N | 293.44 | 1.799 | 0 | 10 | CDAE | null | Cc1cnn(C)c1CN(C)[C@@](C)(CN)c1scnc1C | true | CCC(C)(C(C)CC1C(C)CCC1C)C1CCCC1C | c1cc(CNCc2cncs2)[nH]n1 | 293.44 | 82.6694 | 1.79934 | 6 | 1 |
O=C(c1cc2ccccc2c(Cl)n1)N1C[C@H](O)[C@H](O)C1 | 223,935,604 | OLAYGXHBKLPBOE-TXEJJXNPSA-N | 292.722 | 1.066 | 0 | 10 | CDAE | null | O=C(c1cc2ccccc2c(Cl)n1)N1C[C@@H](O)[C@@H](O)C1 | false | CC1CC(C(C)C2CC(C)C3CCCCC3C2)CC1C | O=C(c1cc2ccccc2cn1)N1CCCC1 | 292.722 | 74.6701 | 1.0658 | 4 | 2 |
CCC[C@]1(C(=O)NC(C)(C)/C=C/C(=O)O)CCCN1 | 2,097,393,687 | UEMXHPSNWONZIK-VIIAAUOXSA-N | 268.357 | 1.444 | 0 | 10 | CDAE | null | CCC[C@]1(C(=O)NC(C)(C)/C=C/C(=O)O)CCCN1 | true | CCCC1(C(C)CC(C)(C)CCC(C)C)CCCC1 | C1CCNC1 | 268.357 | 73.8732 | 1.4443 | 3 | 3 |
C[C@](O)(C(=O)c1cccc2c1CCC2)[C@H]1CCCN1 | 2,091,033,775 | VELOZRHEBGYVMJ-GDBMZVCRSA-N | 259.349 | 1.861 | 0 | 10 | CDAE | null | C[C@](O)(C(=O)c1cccc2c1CCC2)[C@H]1CCCN1 | true | CC(C1CCCC2CCCC21)C(C)(C)C1CCCC1 | O=C(CC1CCCN1)c1cccc2c1CCC2 | 259.349 | 74.446 | 1.861 | 3 | 2 |
N[C@H](c1ccc[nH]1)[C@]12CCC[C@H]1CS(=O)(=O)C2 | 1,911,069,587 | ADCXTGZJXLIHSK-WCQGTBRESA-N | 254.355 | 1.229 | 0 | 10 | CDAE | null | N[C@H](c1ccc[nH]1)[C@]12CCC[C@H]1CS(=O)(=O)C2 | true | CC(C1CCCC1)C12CCCC1CC(C)(C)C2 | O=S1(=O)CC2CCCC2(Cc2ccc[nH]2)C1 | 254.355 | 66.1489 | 1.2294 | 3 | 2 |
C1CC2(CCN1)CC(NC[C@@H]1CC3(CC3)CO1)C2 | 2,047,613,228 | NZHAXZKNYWAEEO-ZDUSSCGKSA-N | 250.386 | 1.677 | 0 | 10 | CDAE | null | C1CC2(CCN1)CC(NC[C@@H]1CC3(CC3)CO1)C2 | true | C1CCC2(CC1)CC(CCC1CCC3(CC3)C1)C2 | C1CC2(CCN1)CC(NCC1CC3(CC3)CO1)C2 | 250.386 | 71.5854 | 1.6773 | 3 | 2 |
O=C([C@H]1CCCCO1)N1C[C@@H](O)C2(CCCCC2)C1 | 2,117,761,425 | PXLSHCMLXUXIKA-CHWSQXEVSA-N | 267.369 | 1.709 | 0 | 10 | CDAE | null | O=C([C@H]1CCCCO1)N1C[C@@H](O)C2(CCCCC2)C1 | true | CC(C1CCCCC1)C1CC(C)C2(CCCCC2)C1 | O=C(C1CCCCO1)N1CCC2(CCCCC2)C1 | 267.369 | 71.6958 | 1.7091 | 3 | 1 |
NC(=S)C[C@H]1C[C@H](N2C(=O)[C@@H]3CC(F)(F)[C@H]3C2=O)C1 | 2,117,848,316 | YOZWVQOQGXKEDN-JXOAFFINSA-N | 288.319 | 1.081 | 0 | 10 | CDAE | null | NC(=S)C[C@H]1C[C@H](N2C(=O)[C@@H]3CC(F)(F)[C@H]3C2=O)C1 | true | CC(C)CC1CC(C2C(C)C3CC(C)(C)C3C2C)C1 | O=C1C2CCC2C(=O)N1C1CCC1 | 288.319 | 66.3114 | 1.0814 | 3 | 1 |
CC[C@H](C)[C@H](N[C@@H]1CC[C@@H]2CCCN[C@H]2C1)C(N)=O | 2,278,759,568 | PBKXJMHTHUJDAB-HPCHECBXSA-N | 267.417 | 1.397 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](N[C@@H]1CC[C@@H]2CCCN[C@H]2C1)C(N)=O | true | CCC(C)C(CC1CCC2CCCCC2C1)C(C)C | C1CCC2NCCCC2C1 | 267.417 | 77.7268 | 1.3967 | 3 | 3 |
OC1(CCCO[C@@H]2CCOC2)C[C@H]2C=C[C@@H](C1)O2 | 2,054,650,763 | YCWCWTGJJPDSBC-RBKKPWLPSA-N | 254.326 | 1.421 | 0 | 10 | CDAE | null | OC1(CCCO[C@@H]2CCOC2)C[C@H]2C=C[C@@H](C1)O2 | true | CC1(CCCCC2CCCC2)CC2CCC(C2)C1 | C1=CC2CC(CCCOC3CCOC3)CC1O2 | 254.326 | 66.3948 | 1.4206 | 4 | 1 |
CC1(C)C[C@@H](O)CN(C[C@]2(CO)CCOC(C)(C)C2)C1 | 2,161,542,250 | IDVPRILXOAUPFH-CJNGLKHVSA-N | 285.428 | 1.647 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](O)CN(C[C@]2(CO)CCOC(C)(C)C2)C1 | true | CCC1(CC2CC(C)CC(C)(C)C2)CCCC(C)(C)C1 | C1CCN(CC2CCOCC2)CC1 | 285.428 | 79.6286 | 1.6469 | 4 | 2 |
CCNc1cc(N2CCC[C@H]2[C@H](C)O)nc(CC)n1 | 1,879,164,758 | WEBSUVDBWXRGJY-QWRGUYRKSA-N | 264.373 | 1.82 | 0 | 10 | CDAE | null | CCNc1cc(N2CCC[C@H]2[C@H](C)O)nc(CC)n1 | true | CCCC1CC(CC)CC(C2CCCC2C(C)C)C1 | c1cc(N2CCCC2)ncn1 | 264.373 | 77.6225 | 1.8204 | 5 | 2 |
C[C@@H]1C[C@](O)([C@@H](N)Cc2cccc(F)c2)CN1C1CC1 | 2,147,331,012 | BBUWMOQEYJABGD-XFBWCDHKSA-N | 278.371 | 1.683 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](O)([C@@H](N)Cc2cccc(F)c2)CN1C1CC1 | true | CC1CCCC(CC(C)C2(C)CC(C)C(C3CC3)C2)C1 | c1ccc(CCC2CCN(C3CC3)C2)cc1 | 278.371 | 76.8362 | 1.6832 | 3 | 2 |
CC(C)c1ncc(C(=O)N[C@]2(C)CN3CCC2CC3)[nH]1 | 1,647,425,320 | IKEBPSNZJOEEAX-OAHLLOKOSA-N | 276.384 | 1.747 | 0 | 10 | CDAE | null | CC(C)c1ncc(C(=O)N[C@]2(C)CN3CCC2CC3)[nH]1 | true | CC(C)C1CCC(C(C)CC2(C)CC3CCC2CC3)C1 | O=C(NC1CN2CCC1CC2)c1cnc[nH]1 | 276.384 | 77.7119 | 1.7472 | 3 | 2 |
Cc1cc(C(N)=O)ccc1O[C@H]1CCNCC1(C)C | 380,833,350 | UNEWWRLHPTXIKE-ZDUSSCGKSA-N | 262.353 | 1.861 | 0 | 10 | CDAE | null | Cc1cc(C(N)=O)ccc1O[C@H]1CCNCC1(C)C | true | CC(C)C1CCC(CC2CCCCC2(C)C)C(C)C1 | c1ccc(OC2CCNCC2)cc1 | 262.353 | 75.3806 | 1.86082 | 3 | 2 |
CC[C@H](NC(=O)C1CC(OC)(C(F)(F)F)C1)[C@H](C)N | 2,125,554,013 | OWYNUUVHRUTLMV-MKOUOCNOSA-N | 282.306 | 1.586 | 0 | 10 | CDAE | null | CC[C@H](NC(=O)C1CC(OC)(C(F)(F)F)C1)[C@H](C)N | true | CCC(CC(C)C1CC(CC)(C(C)(C)C)C1)C(C)C | C1CCC1 | 282.306 | 64.3901 | 1.5859 | 3 | 2 |
CNc1cnc(CN2CC[C@@H]3C[C@@H](O)CC[C@H]32)cn1 | 2,087,663,476 | JTWMRECUYJRWBK-KGYLQXTDSA-N | 262.357 | 1.254 | 0 | 10 | CDAE | null | CNc1cnc(CN2CC[C@@H]3C[C@@H](O)CC[C@H]32)cn1 | true | CCC1CCC(CC2CCC3CC(C)CCC32)CC1 | c1cnc(CN2CCC3CCCCC32)cn1 | 262.357 | 73.7415 | 1.2536 | 5 | 2 |
CN1CCC[C@](O)([C@]2(CN)CCCc3ccccc32)C1 | 134,370,014 | PTZASPOTSGDDQT-DLBZAZTESA-N | 274.408 | 1.676 | 0 | 10 | CDAE | null | CN1CCC[C@](O)([C@]2(CN)CCCc3ccccc32)C1 | true | CCC1(C2(C)CCCC(C)C2)CCCC2CCCCC21 | c1ccc2c(c1)CCCC2C1CCCNC1 | 274.408 | 81.7932 | 1.6761 | 3 | 2 |
CCN1CCC[C@@H]1CNC(=O)[C@@]1(N)CCCC12CC2 | 2,226,942,449 | HIAJJZNQGIXQJZ-DOMZBBRYSA-N | 265.401 | 1.249 | 0 | 10 | CDAE | null | CCN1CCC[C@@H]1CNC(=O)[C@@]1(N)CCCC12CC2 | true | CCC1CCCC1CCC(C)C1(C)CCCC12CC2 | O=C(NCC1CCCN1)C1CCCC12CC2 | 265.401 | 75.7151 | 1.2485 | 3 | 2 |
Cc1[nH]c2ccccc2c1CCNC1=NCCCN1 | 262,087,889 | GKAOJMGBALJUNJ-UHFFFAOYSA-N | 256.353 | 1.958 | 0 | 10 | CDAE | null | Cc1[nH]c2ccccc2c1CCNC1=NCCCN1 | true | CC1CC2CCCCC2C1CCCC1CCCCC1 | c1ccc2c(CCNC3=NCCCN3)c[nH]c2c1 | 256.353 | 79.6641 | 1.95772 | 3 | 3 |
COc1ccc(C(=O)N[C@H](C)[C@H]2CCC[C@H]2N)nc1 | 2,111,554,927 | LNAXUARXQANHCT-YUSALJHKSA-N | 263.341 | 1.336 | 0 | 10 | CDAE | null | COc1ccc(C(=O)N[C@H](C)[C@H]2CCC[C@H]2N)nc1 | true | CCC1CCC(C(C)CC(C)C2CCCC2C)CC1 | O=C(NCC1CCCC1)c1ccccn1 | 263.341 | 73.0336 | 1.3359 | 4 | 2 |
CC1=CCCN(C(=O)N2C[C@@H]3CCC[C@H]3[C@H]2C(=O)O)C1 | 300,710,891 | KLUQCOZGFCNITL-XQQFMLRXSA-N | 278.352 | 1.944 | 0 | 10 | CDAE | null | CC1=CCCN(C(=O)N2C[C@@H]3CCC[C@H]3[C@H]2C(=O)O)C1 | true | CC1CCCC(C(C)C2CC3CCCC3C2C(C)C)C1 | O=C(N1CC=CCC1)N1CC2CCCC2C1 | 278.352 | 74.3038 | 1.9435 | 2 | 1 |
CC[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)nc2)CCO1 | 529,886,695 | RSVHURDKDVSZOU-KBPBESRZSA-N | 292.379 | 1.954 | 0 | 10 | CDAE | null | CC[C@H]1C[C@@H](C(=O)NCCc2ccc(OC)nc2)CCO1 | true | CCC1CCC(CCCC(C)C2CCCC(CC)C2)CC1 | O=C(NCCc1cccnc1)C1CCOCC1 | 292.379 | 80.2577 | 1.9541 | 4 | 1 |
CC(C)NC(=O)[C@@H]1CCCN(C[C@@H]2CNC[C@H]2C)C1 | 903,464,156 | BQNKWFAHHWWUNP-MCIONIFRSA-N | 267.417 | 1.079 | 0 | 10 | CDAE | null | CC(C)NC(=O)[C@@H]1CCCN(C[C@@H]2CNC[C@H]2C)C1 | true | CC(C)CC(C)C1CCCC(CC2CCCC2C)C1 | C1CCN(CC2CCNC2)CC1 | 267.417 | 77.9664 | 1.0785 | 3 | 2 |
C[C@H]1Nc2cc(Cl)ccc2N(CCOCCN)C1=O | 76,888,445 | IKAGRULZGXJDON-SECBINFHSA-N | 283.759 | 1.462 | 0 | 10 | CDAE | null | C[C@H]1Nc2cc(Cl)ccc2N(CCOCCN)C1=O | true | CCCCCCC1C(C)C(C)CC2CC(C)CCC21 | O=C1CNc2ccccc2N1 | 283.759 | 76.7631 | 1.4623 | 4 | 2 |
CC[C@H](C)NCC(=O)N1CC[C@@H](C(=O)O)[C@H]1C(C)C | 2,264,815,014 | OUQMLOXKRIFYLA-DMDPSCGWSA-N | 270.373 | 1.332 | 0 | 10 | CDAE | null | CC[C@H](C)NCC(=O)N1CC[C@@H](C(=O)O)[C@H]1C(C)C | true | CCC(C)CCC(C)C1CCC(C(C)C)C1C(C)C | C1CCNC1 | 270.373 | 73.8375 | 1.3322 | 3 | 2 |
CC(C)(C)OCCNC(=O)[C@@H]1[C@@H](N)[C@H]2CCC[C@@H]21 | 2,309,674,010 | COGRFCVHNSRULY-BJDJZHNGSA-N | 254.374 | 1.291 | 0 | 10 | CDAE | null | CC(C)(C)OCCNC(=O)[C@@H]1[C@@H](N)[C@H]2CCC[C@@H]21 | true | CC(CCCCC(C)(C)C)C1C(C)C2CCCC21 | C1CC2CCC2C1 | 254.374 | 71.0111 | 1.2911 | 3 | 2 |
CCCn1nnc(-c2ccc3c(c2)CCO3)c1CN | 2,100,288,471 | PDPZEGWYJOONOK-UHFFFAOYSA-N | 258.325 | 1.749 | 0 | 10 | CDAE | null | CCCn1nnc(-c2ccc3c(c2)CCO3)c1CN | true | CCCC1CCC(C2CCC3CCCC3C2)C1CC | c1cc2c(cc1-c1c[nH]nn1)CCO2 | 258.325 | 72.8394 | 1.7487 | 5 | 1 |
CNC(=O)C[S@@](=N)(=O)C(F)(F)[C@@H](F)C(F)(F)F | 2,006,519,963 | DDSIYZHGWZZCAI-SZYCGDPLSA-N | 286.197 | 1.272 | 0 | 10 | CDAE | null | CNC(=O)C[S@@](=N)(=O)C(F)(F)[C@@H](F)C(F)(F)F | true | CCC(C)CC(C)(C)C(C)(C)C(C)C(C)(C)C | 286.197 | 45.6938 | 1.27237 | 3 | 2 | |
COCCN(C[C@H](C)N)C(=O)C[C@@H]1CCCOCC1 | 2,272,408,959 | QMDFUGFWILZYJO-QWHCGFSZSA-N | 272.389 | 1.015 | 0 | 10 | CDAE | null | COCCN(C[C@H](C)N)C(=O)C[C@@H]1CCCOCC1 | true | CCCCC(CC(C)C)C(C)CC1CCCCCC1 | C1CCCOCC1 | 272.389 | 74.8824 | 1.0154 | 4 | 1 |
Cc1nc(CCNC(=O)C[C@@H]2CN[C@H](C)C2)co1 | 2,257,898,882 | MCHPLBMJDPZDEZ-MWLCHTKSSA-N | 251.33 | 1.03 | 0 | 10 | CDAE | null | Cc1nc(CCNC(=O)C[C@@H]2CN[C@H](C)C2)co1 | true | CC1CCC(CCCC(C)CC2CCC(C)C2)C1 | O=C(CC1CCNC1)NCCc1cocn1 | 251.33 | 68.1424 | 1.02982 | 4 | 2 |
CC[C@@H](NC(=O)[C@@H](O)C1CCOCC1)C1CCOCC1 | 531,063,615 | PYNDUKXYZKFZSS-KGLIPLIRSA-N | 285.384 | 1.095 | 0 | 10 | CDAE | null | CC[C@@H](NC(=O)[C@@H](O)C1CCOCC1)C1CCOCC1 | true | CCC(CC(C)C(C)C1CCCCC1)C1CCCCC1 | O=C(CC1CCOCC1)NCC1CCOCC1 | 285.384 | 75.3145 | 1.0953 | 4 | 2 |
CCSC[C@@H](N)C(=O)N(CCC(C)(C)C)C[C@@H](C)O | 2,272,451,295 | PVENYZLHRWGCSQ-VXGBXAGGSA-N | 290.473 | 1.712 | 0 | 10 | CDAE | null | CCSC[C@@H](N)C(=O)N(CCC(C)(C)C)C[C@@H](C)O | true | CCCCC(C)C(C)C(CCC(C)(C)C)CC(C)C | 290.473 | 83.3072 | 1.7124 | 4 | 2 | |
CN(Cc1ccc(Br)cc1)C[C@H]1OCC[C@@H]1N | 703,309,779 | WMQVYOUHJTUWQG-QWHCGFSZSA-N | 299.212 | 1.997 | 0 | 10 | CDAE | null | CN(Cc1ccc(Br)cc1)C[C@H]1OCC[C@@H]1N | true | CC1CCC(CC(C)CC2CCCC2C)CC1 | c1ccc(CNCC2CCCO2)cc1 | 299.212 | 72.8084 | 1.9971 | 3 | 1 |
CCN(C(=O)c1cc[nH]c1)[C@H](C)CNC(=O)C(C)C | 1,756,845,595 | AXPLQDCBDVLVDM-LLVKDONJSA-N | 265.357 | 1.638 | 0 | 10 | CDAE | null | CCN(C(=O)c1cc[nH]c1)[C@H](C)CNC(=O)C(C)C | true | CCC(C(C)CCC(C)C(C)C)C(C)C1CCCC1 | c1cc[nH]c1 | 265.357 | 74.8129 | 1.6375 | 2 | 2 |
N=c1nc2[nH][nH]cc-2c(O[C@@H]2C[C@H]3CC[C@H](C3)C2)n1 | 2,336,157,194 | VDVGZYLRCVVTEH-BRPSZJMVSA-N | 259.313 | 1.675 | 0 | 10 | CDAE | null | N=c1nc2[nH][nH]cc-2c(O[C@H]2C[C@@H]3CC[C@@H](C3)C2)n1 | false | CC1CC2CCCC2C(CC2CC3CCC(C3)C2)C1 | N=c1nc2[nH][nH]cc-2c(OC2CC3CCC(C3)C2)n1 | 259.313 | 67.6911 | 1.67457 | 4 | 3 |
Cc1cccnc1CC[S@](=N)(=O)CC(=O)NC1CC1 | 1,917,850,846 | VBIFMKIOFCIVLP-IBGZPJMESA-N | 281.381 | 1.258 | 0 | 10 | CDAE | null | Cc1cccnc1CC[S@](=N)(=O)CC(=O)NC1CC1 | true | CC(CC1CC1)CC(C)(C)CCC1CCCCC1C | N=S(=O)(CCc1ccccn1)CC(=O)NC1CC1 | 281.381 | 74.4388 | 1.25789 | 4 | 2 |
CCCNc1cnccc1C(=O)N[C@@]12COC[C@@H]1C2 | 718,084,535 | WGEMPDZILMLRQG-HZMBPMFUSA-N | 261.325 | 1.422 | 0 | 10 | CDAE | null | CCCNc1cnccc1C(=O)N[C@@]12COC[C@@H]1C2 | true | CCCCC1CCCCC1C(C)CC12CCCC1C2 | O=C(NC12COCC1C2)c1ccncc1 | 261.325 | 72.1409 | 1.4222 | 4 | 2 |
CN[C@H](C[C@@H]1C[C@@H]2CC[C@H]1O2)[C@]1(O)CC[C@]12CCCO2 | 2,355,033,289 | JJEFEGLHELGGHO-KPRKPIBOSA-N | 281.396 | 1.606 | 0 | 10 | CDAE | null | CN[C@H](C[C@@H]1C[C@@H]2CC[C@H]1O2)[C@]1(O)CC[C@]12CCCO2 | true | CCC(CC1CC2CCC1C2)C1(C)CCC12CCCC2 | C1COC2(C1)CCC2CCC1CC2CCC1O2 | 281.396 | 75.5675 | 1.6061 | 4 | 2 |
C[C@@H]1CSC[C@@]1(O)C(=O)c1cnn(C2CC2)c1 | 1,945,290,660 | VWNJXSMDQSUGHY-PELKAZGASA-N | 252.339 | 1.515 | 0 | 10 | CDAE | null | C[C@@H]1CSC[C@@]1(O)C(=O)c1cnn(C2CC2)c1 | true | CC1CCCC1(C)C(C)C1CCC(C2CC2)C1 | O=C(c1cnn(C2CC2)c1)C1CCSC1 | 252.339 | 66.2673 | 1.5147 | 5 | 1 |
Cc1ncc2c(n1)CN([C@H](CN)[C@@H]1CCCS1)C2 | 2,085,320,343 | JAAHYNLZYAIVEJ-OLZOCXBDSA-N | 264.398 | 1.324 | 0 | 10 | CDAE | null | Cc1ncc2c(n1)CN([C@H](CN)[C@@H]1CCCS1)C2 | true | CCC(C1CCCC1)C1CC2CCC(C)CC2C1 | c1ncc2c(n1)CN(CC1CCCS1)C2 | 264.398 | 74.3384 | 1.32352 | 5 | 1 |
CN(CCCNCCCO)C[C@@]12CCC[C@@H]1OCC2 | 2,342,663,571 | KHTFSIHIMPJABA-GJZGRUSLSA-N | 270.417 | 1.24 | 0 | 10 | CDAE | null | CN(CCCNCCCO)C[C@@]12CCC[C@@H]1OCC2 | true | CCCCCCCCC(C)CC12CCCC1CCC2 | C1CC2CCOC2C1 | 270.417 | 77.3275 | 1.2395 | 4 | 2 |
C/C(=C\Br)CN1CCO[C@H]2COC[C@@H]21 | 2,209,589,241 | DSENQQNRBYCURW-DQRKKKBRSA-N | 262.147 | 1.385 | 0 | 10 | CDAE | null | C/C(=C\Br)CN1CCO[C@H]2COC[C@@H]21 | true | CCC(C)CC1CCCC2CCCC21 | C1COC2COCC2N1 | 262.147 | 58.604 | 1.3847 | 3 | 0 |
COc1cnn(C(C)C)c1C(=O)[C@@H]1COCCO1 | 127,005,505 | RLRKPPOOIXRWNG-JTQLQIEISA-N | 254.286 | 1.071 | 0 | 10 | CDAE | null | COc1cnn(C(C)C)c1C(=O)[C@@H]1COCCO1 | true | CCC1CCC(C(C)C)C1C(C)C1CCCCC1 | O=C(c1ccn[nH]1)C1COCCO1 | 254.286 | 64.0535 | 1.0707 | 6 | 0 |
COC(=O)[C@@H]1C[C@H](NC(=O)[C@@H]2CCC[C@H]3C[C@@H]32)[C@H]2C[C@H]21 | 886,404,031 | BOOHUBHKZHICGD-QDEYISRKSA-N | 277.364 | 1.736 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1C[C@H](NC(=O)[C@@H]2CCC[C@H]3C[C@@H]32)[C@H]2C[C@H]21 | true | CCC(C)C1CC(CC(C)C2CCCC3CC32)C2CC12 | O=C(NC1CCC2CC21)C1CCCC2CC21 | 277.364 | 72.5887 | 1.7364 | 3 | 1 |
CN(C)CCCN(C)c1cc(C(=O)O)cc(Cl)n1 | 111,139,943 | JLPHSTFCGZUOQI-UHFFFAOYSA-N | 271.748 | 1.821 | 0 | 10 | CDAE | null | CN(C)CCCN(C)c1cc(C(=O)O)cc(Cl)n1 | true | CC(C)CCCC(C)C1CC(C)CC(C(C)C)C1 | c1ccncc1 | 271.748 | 72.6473 | 1.8211 | 4 | 1 |
C[C@H]1C[C@@H](NC(=O)N2CCC[C@@H]2C(=O)O)CCS1 | 2,027,266,396 | ZYKXTORXAZPIOQ-LPEHRKFASA-N | 272.37 | 1.529 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](NC(=O)N2CCC[C@@H]2C(=O)O)CCS1 | true | CC1CCCC(CC(C)C2CCCC2C(C)C)C1 | O=C(NC1CCSCC1)N1CCCC1 | 272.37 | 70.8375 | 1.5291 | 3 | 2 |
CC[C@@](N[C@H]1C[C@@H]1COC)(C(=O)O)[C@H]1CCCCO1 | 2,349,283,372 | GGRGYWDCDJCOPA-CZXHOFHRSA-N | 271.357 | 1.413 | 0 | 10 | CDAE | null | CC[C@@](N[C@H]1C[C@@H]1COC)(C(=O)O)[C@H]1CCCCO1 | true | CCCC1CC1CC(CC)(C(C)C)C1CCCCC1 | C1CCC(CNC2CC2)OC1 | 271.357 | 71.1555 | 1.4134 | 4 | 2 |
C[C@@H](C(=O)NC[C@H]1CCC2(CCC2)O1)N1CCSCC1 | 882,546,513 | BNQYDAONXAKCSE-QWHCGFSZSA-N | 298.452 | 1.642 | 0 | 10 | CDAE | null | C[C@@H](C(=O)NC[C@H]1CCC2(CCC2)O1)N1CCSCC1 | true | CC(CCC1CCC2(CCC2)C1)C(C)C1CCCCC1 | O=C(CN1CCSCC1)NCC1CCC2(CCC2)O1 | 298.452 | 82.0587 | 1.6416 | 4 | 1 |
OC1[C@H]2CCC[C@@H]1CN(C[C@H](O)COc1ccccc1)C2 | 172,046,033 | WOPLHAVUXZRGCB-QDSSRZTBSA-N | 291.391 | 1.519 | 0 | 10 | CDAE | null | OC1[C@@H]2CCC[C@H]1CN(C[C@H](O)COc1ccccc1)C2 | false | CC(CCC1CCCCC1)CC1CC2CCCC(C1)C2C | c1ccc(OCCCN2CC3CCCC(C3)C2)cc1 | 291.391 | 81.2216 | 1.5191 | 4 | 2 |
CP(C)(=O)C1CCN(C(=O)c2ncoc2CN)CC1 | 2,103,092,421 | WIVGVKNHVCYDGJ-UHFFFAOYSA-N | 285.284 | 1.361 | 0 | 10 | CDAE | null | CP(C)(=O)C1CCN(C(=O)c2ncoc2CN)CC1 | true | CCC1CCCC1C(C)C1CCC(C(C)(C)C)CC1 | O=C(c1cocn1)N1CCCCC1 | 285.284 | 72.7744 | 1.3606 | 5 | 1 |
CCN[C@@H]1[C@H](CN(C)[C@@H]2CO[C@@H](C)C2)CCOC1(C)C | 2,153,818,870 | YEPMMBDSVVLIHW-ZQDZILKHSA-N | 284.444 | 1.889 | 0 | 10 | CDAE | null | CCN[C@@H]1[C@H](CN(C)[C@@H]2CO[C@@H](C)C2)CCOC1(C)C | true | CCCC1C(CC(C)C2CCC(C)C2)CCCC1(C)C | C1CC(CNC2CCOC2)CCO1 | 284.444 | 82.0517 | 1.8888 | 4 | 1 |
CN(C[C@@]12COC[C@@H]1C2)C(=O)c1cccn2ccnc12 | 2,177,054,985 | RNEKNLXVDFZHGJ-NHYWBVRUSA-N | 271.32 | 1.443 | 0 | 10 | CDAE | null | CN(C[C@@]12COC[C@@H]1C2)C(=O)c1cccn2ccnc12 | true | CC(CC12CCCC1C2)C(C)C1CCCC2CCCC21 | O=C(NCC12COCC1C2)c1cccn2ccnc12 | 271.32 | 73.5115 | 1.4428 | 4 | 0 |
CCc1nc(CN2C(=O)C(=O)c3c(C)cc(C)cc32)no1 | 49,335,196 | RACVVOONKUQVEM-UHFFFAOYSA-N | 285.303 | 1.978 | 0 | 10 | CDAE | null | CCc1nc(CN2C(=O)C(=O)c3c(C)cc(C)cc32)no1 | true | CCC1CCC(CC2C(C)C(C)C3C(C)CC(C)CC23)C1 | O=C1C(=O)N(Cc2ncon2)c2ccccc21 | 285.303 | 75.1125 | 1.97834 | 5 | 0 |
NCCOCCOCC[C@@H](O)CCC[C@@H]1CC1(F)F | 2,268,179,602 | PWIJKTUHIGDSTD-NEPJUHHUSA-N | 281.343 | 1.555 | 0 | 10 | CDAE | null | NCCOCCOCC[C@@H](O)CCC[C@@H]1CC1(F)F | true | CCCCCCCCCC(C)CCCC1CC1(C)C | C1CC1 | 281.343 | 68.2212 | 1.5548 | 4 | 2 |
O=C(O)[C@@](O)(c1cccc(OCF)c1)C(F)(F)F | 2,263,795,955 | SYBIHRZRQXMWPH-VIFPVBQESA-N | 268.162 | 1.827 | 0 | 10 | CDAE | null | O=C(O)[C@@](O)(c1cccc(OCF)c1)C(F)(F)F | true | CCCC1CCCC(C(C)(C(C)C)C(C)(C)C)C1 | c1ccccc1 | 268.162 | 50.6326 | 1.8269 | 3 | 2 |
CN(c1ncnc2c1CCNCC2)[C@H]1CC[C@@H]1C1CC1 | 2,191,816,706 | WTTXXVGEICFSJT-DOMZBBRYSA-N | 272.396 | 1.79 | 0 | 10 | CDAE | null | CN(c1ncnc2c1CCNCC2)[C@H]1CC[C@@H]1C1CC1 | true | CC(C1CCCC2CCCCCC21)C1CCC1C1CC1 | c1nc2c(c(NC3CCC3C3CC3)n1)CCNCC2 | 272.396 | 79.9487 | 1.7896 | 4 | 1 |
CN(C(=O)N[C@]1(C(=O)O)CCC[C@@H]2C[C@H]21)C1CC1 | 1,968,171,467 | HKFUAWMFVJFIBY-ZDSQKVDBSA-N | 252.314 | 1.434 | 0 | 10 | CDAE | null | CN(C(=O)N[C@]1(C(=O)O)CCC[C@@H]2C[C@H]21)C1CC1 | true | CC(CC1(C(C)C)CCCC2CC21)C(C)C1CC1 | O=C(NC1CC1)NC1CCCC2CC21 | 252.314 | 65.1315 | 1.4336 | 2 | 2 |
CC1([C@@H](O)CCN2CCOC[C@H](F)C2)CCCC1 | 2,315,084,234 | WDNLBTIANCOHNT-OLZOCXBDSA-N | 259.365 | 1.988 | 0 | 10 | CDAE | null | CC1([C@@H](O)CCN2CCOC[C@H](F)C2)CCCC1 | true | CC1CCCCC(CCC(C)C2(C)CCCC2)C1 | C1CCC(CCCN2CCCOCC2)C1 | 259.365 | 69.3538 | 1.988 | 3 | 1 |
Cc1ccc(CN2C[C@@H](O)CC[C@H]2C(=O)O)cc1C | 2,264,636,961 | YNJURCFLRPCUAX-KBPBESRZSA-N | 263.337 | 1.713 | 0 | 10 | CDAE | null | Cc1ccc(CN2C[C@@H](O)CC[C@H]2C(=O)O)cc1C | true | CC1CCC(C(C)C)C(CC2CCC(C)C(C)C2)C1 | c1ccc(CN2CCCCC2)cc1 | 263.337 | 72.9906 | 1.71334 | 3 | 2 |
CC[C@H]1COCCN1[C@@]1(CN)CCOC(C)(C)C1 | 226,601,552 | ZRUJQQWRUURTMV-JSGCOSHPSA-N | 256.39 | 1.384 | 0 | 10 | CDAE | null | CC[C@H]1COCCN1[C@@]1(CN)CCOC(C)(C)C1 | true | CCC1CCCCC1C1(CC)CCCC(C)(C)C1 | C1CC(N2CCOCC2)CCO1 | 256.39 | 72.6544 | 1.3837 | 4 | 1 |
C[C@@H](C[C@@H]1CCCN1)NCCCNC(=O)C(C)(C)C | 2,102,502,154 | NPKZQTDSCFGXKW-STQMWFEESA-N | 269.433 | 1.659 | 0 | 10 | CDAE | null | C[C@@H](C[C@@H]1CCCN1)NCCCNC(=O)C(C)(C)C | true | CC(CCCCCC(C)C(C)(C)C)CC1CCCC1 | C1CCNC1 | 269.433 | 80.1881 | 1.659 | 3 | 3 |
Cn1ccnc1[C@H](NN)c1cc2c(cn1)CCCC2 | 2,342,619,088 | UEECYGODJPGOKY-CYBMUJFWSA-N | 257.341 | 1.247 | 0 | 10 | CDAE | null | Cn1ccnc1[C@H](NN)c1cc2c(cn1)CCCC2 | true | CCC(C1CCC2CCCCC2C1)C1CCCC1C | c1c[nH]c(Cc2cc3c(cn2)CCCC3)n1 | 257.341 | 73.2531 | 1.2466 | 5 | 2 |
CC=CCN[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)C[C@H]1C | 1,893,172,662 | VHYOTHXYJPHTHC-ABAIWWIYSA-N | 298.383 | 1.862 | 0 | 10 | CDAE | null | CC=CCN[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)C[C@H]1C | true | CCCCCC1(C(C)C)CC(C(C)CC(C)(C)C)CC1C | C1CCNC1 | 298.383 | 80.1545 | 1.8623 | 4 | 2 |
CCOCc1nc(N)cc(N2CC[C@@H](CO)C[C@H]2C)n1 | 2,172,580,314 | JTHZUTIVGGSHGT-GHMZBOCLSA-N | 280.372 | 1.193 | 0 | 10 | CDAE | null | CCOCc1nc(N)cc(N2CC[C@@H](CO)C[C@H]2C)n1 | true | CCCCC1CC(C)CC(C2CCC(CC)CC2C)C1 | c1cc(N2CCCCC2)ncn1 | 280.372 | 78.3922 | 1.1925 | 6 | 2 |
CC(C)C[C@@H](CNC(=O)[C@H]1CNCC(C)(C)C1)C(=O)O | 2,172,160,740 | LIOUPSAQHOBJKW-NWDGAFQWSA-N | 284.4 | 1.485 | 0 | 10 | CDAE | null | CC(C)C[C@@H](CNC(=O)[C@H]1CNCC(C)(C)C1)C(=O)O | true | CC(C)CC(CCC(C)C1CCCC(C)(C)C1)C(C)C | C1CCNCC1 | 284.4 | 78.3482 | 1.4852 | 3 | 3 |
CC(C)n1ncc(C(=O)N2CCCN(C=O)CC2)c1Cl | 858,675,962 | MLHXWFQBFIRSGT-UHFFFAOYSA-N | 298.774 | 1.422 | 0 | 10 | CDAE | null | CC(C)n1ncc(C(=O)N2CCCN(C=O)CC2)c1Cl | true | CCC1CCCC(C(C)C2CCC(C(C)C)C2C)CC1 | O=C(c1cn[nH]c1)N1CCCNCC1 | 298.774 | 75.7795 | 1.4217 | 4 | 0 |
CCNc1cncc(NC[C@]2(F)C[C@H](CN)C2)n1 | 2,053,467,831 | DRDFFPNMBBABKM-OTCDBFHCSA-N | 253.325 | 1.397 | 0 | 10 | CDAE | null | CCNc1cncc(NC[C@]2(F)C[C@H](CN)C2)n1 | true | CCCC1CCCC(CCC2(C)CC(CC)C2)C1 | c1cnc(NCC2CCC2)cn1 | 253.325 | 70.3028 | 1.3973 | 5 | 3 |
CCCN[C@H](C(=O)OCC)c1ccnn1C1CC1 | 2,045,785,387 | MSQLZYZHVOVVDH-LBPRGKRZSA-N | 251.33 | 1.822 | 0 | 10 | CDAE | null | CCCN[C@H](C(=O)OCC)c1ccnn1C1CC1 | true | CCCCC(C(C)CCC)C1CCCC1C1CC1 | c1cnn(C2CC2)c1 | 251.33 | 68.1657 | 1.8218 | 5 | 1 |
C[C@H]([C@@H]1CNCCO1)N1CCCC[C@H]1[C@H]1CCCOC1 | 2,171,603,354 | IMCQZIGKWQKDQB-UGUYLWEFSA-N | 282.428 | 1.644 | 0 | 10 | CDAE | null | C[C@H]([C@@H]1CNCCO1)N1CCCC[C@H]1[C@H]1CCCOC1 | true | CC(C1CCCCC1)C1CCCCC1C1CCCCC1 | C1COCC(C2CCCCN2CC2CNCCO2)C1 | 282.428 | 79.9597 | 1.6444 | 4 | 1 |
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