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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1ccc([C@]2(OCCN)COC[C@H]2C)nc1C
| 2,262,831,940 |
WPEGRMSTBHJDTK-RISCZKNCSA-N
| 250.342 | 1.535 | 0 | 10 |
CDAE
| null |
Cc1ccc([C@]2(OCCN)COC[C@H]2C)nc1C
| true |
CCCCC1(C2CCC(C)C(C)C2)CCCC1C
|
c1ccc(C2CCOC2)nc1
| 250.342 | 70.3784 | 1.53534 | 4 | 1 |
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NS(=O)(=O)C[C@@H](C)CN
| 2,110,040,097 |
FYFILGYGVHPILQ-RQJABVFESA-N
| 290.473 | 1.961 | 0 | 10 |
CDAE
| null |
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NS(=O)(=O)C[C@@H](C)CN
| true |
CCC(C)CC(C)(C)CC1CC(C)CCC1C(C)C
|
C1CCCCC1
| 290.473 | 80.2719 | 1.9614 | 3 | 2 |
C[C@@](N)(C[C@H]1CC2CCC1CC2)C1CS(=O)(=O)C1
| 2,029,449,042 |
BRXKSPVALBGWMU-UAKHECDHSA-N
| 271.426 | 1.965 | 0 | 10 |
CDAE
| null |
C[C@@](N)(C[C@H]1CC2CCC1CC2)C1CS(=O)(=O)C1
| true |
CC1(C)CC(C(C)(C)CC2CC3CCC2CC3)C1
|
O=S1(=O)CC(CCC2CC3CCC2CC3)C1
| 271.426 | 72.9082 | 1.9648 | 3 | 1 |
CC[C@@H](CNC(=O)CCC1(C)CC1)NC(=O)c1nc[nH]n1
| 1,375,222,358 |
YKBCZSPLFFNXNS-JTQLQIEISA-N
| 293.371 | 1.01 | 0 | 10 |
CDAE
| null |
CC[C@@H](CNC(=O)CCC1(C)CC1)NC(=O)c1nc[nH]n1
| true |
CCC(CCC(C)CCC1(C)CC1)CC(C)C1CCCC1
|
O=C(CCC1CC1)NCCNC(=O)c1nc[nH]n1
| 293.371 | 77.5126 | 1.0096 | 4 | 3 |
CCN[C@@H](C)[C@@H]1CCCN1Cc1nc(C)n(C)n1
| 2,220,973,554 |
DWWPKTWYFBKSFW-JQWIXIFHSA-N
| 251.378 | 1.086 | 0 | 10 |
CDAE
| null |
CCN[C@@H](C)[C@@H]1CCCN1Cc1nc(C)n(C)n1
| true |
CCCC(C)C1CCCC1CC1CC(C)C(C)C1
|
c1nc(CN2CCCC2)n[nH]1
| 251.378 | 72.3107 | 1.08592 | 5 | 1 |
CC[C@H]1CNCCN1S(=O)(=O)c1ccc(Cl)nc1
| 2,044,426,629 |
UZNPDTXNIXJRBM-VIFPVBQESA-N
| 289.788 | 1.108 | 0 | 10 |
CDAE
| null |
CC[C@H]1CNCCN1S(=O)(=O)c1ccc(Cl)nc1
| true |
CCC1CCCCC1C(C)(C)C1CCC(C)CC1
|
O=S(=O)(c1cccnc1)N1CCNCC1
| 289.788 | 70.0875 | 1.1075 | 4 | 1 |
CCCO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H]1C[C@@]1(C)C(F)F
| 2,120,921,229 |
PTRHIRIJYMRXNO-MIZYBKAJSA-N
| 297.367 | 1.212 | 0 | 10 |
CDAE
| null |
CCCO[C@@H]1CS(=O)(=O)C[C@@H]1N[C@H]1C[C@@]1(C)C(F)F
| true |
CCCCC1CC(C)(C)CC1CC1CC1(C)C(C)C
|
O=S1(=O)CCC(NC2CC2)C1
| 297.367 | 68.1245 | 1.2119 | 4 | 1 |
CCc1nn(C)c(CNC[C@@H]2C[C@@H]2CN)c1Cl
| 2,217,391,921 |
HTFVFPCXYIEGJH-BDAKNGLRSA-N
| 256.781 | 1.32 | 0 | 10 |
CDAE
| null |
CCc1nn(C)c(CNC[C@@H]2C[C@@H]2CN)c1Cl
| true |
CCC1CC1CCCC1C(C)CC(CC)C1C
|
c1cc(CNCC2CC2)[nH]n1
| 256.781 | 69.9541 | 1.3203 | 4 | 2 |
COC[C@@H]1C[C@H]1C(=O)N(C)[C@H](C)CNCC(C)C
| 2,069,632,170 |
XVADHRFUTLUESV-FRRDWIJNSA-N
| 256.39 | 1.361 | 0 | 10 |
CDAE
| null |
COC[C@@H]1C[C@H]1C(=O)N(C)[C@H](C)CNCC(C)C
| true |
CCCC1CC1C(C)C(C)C(C)CCCC(C)C
|
C1CC1
| 256.39 | 73.4127 | 1.3614 | 3 | 1 |
O=S1(=NCCN=c2[nH]c3ncccc3s2)CCCC1
| 2,131,114,280 |
LKHZBRWAHGDCDK-UHFFFAOYSA-N
| 296.421 | 1.787 | 0 | 10 |
CDAE
| null |
O=S1(=NCCN=c2[nH]c3ncccc3s2)CCCC1
| true |
CC1(CCCCC2CC3CCCCC3C2)CCCC1
|
O=S1(=NCCN=c2[nH]c3ncccc3s2)CCCC1
| 296.421 | 78.8061 | 1.7869 | 5 | 1 |
Cc1nc([C@@H](OCCN)C2(C)CCOCC2)ns1
| 2,262,376,622 |
RAWICIZCCHMGOC-SNVBAGLBSA-N
| 271.386 | 1.68 | 0 | 10 |
CDAE
| null |
Cc1nc([C@@H](OCCN)C2(C)CCOCC2)ns1
| true |
CCCCC(C1CCC(C)C1)C1(C)CCCCC1
|
c1nc(CC2CCOCC2)ns1
| 271.386 | 70.5534 | 1.67962 | 6 | 1 |
CC(C)([C@@H](NN)c1nc(C2CC2)cs1)S(C)(=O)=O
| 2,031,586,084 |
DLLINTXIFYFEKI-VIFPVBQESA-N
| 289.426 | 1.348 | 0 | 10 |
CDAE
| null |
CC(C)([C@@H](NN)c1nc(C2CC2)cs1)S(C)(=O)=O
| true |
CCC(C1CCC(C2CC2)C1)C(C)(C)C(C)(C)C
|
c1nc(C2CC2)cs1
| 289.426 | 73.0759 | 1.3481 | 6 | 2 |
CCc1ccc(N)cc1OC(=O)N1CC[C@@H](O)C1
| 2,074,122,809 |
KIKXQSUJTQPTDA-LLVKDONJSA-N
| 250.298 | 1.397 | 0 | 10 |
CDAE
| null |
CCc1ccc(N)cc1OC(=O)N1CC[C@@H](O)C1
| true |
CCC1CCC(C)CC1CC(C)C1CCC(C)C1
|
O=C(Oc1ccccc1)N1CCCC1
| 250.298 | 68.4532 | 1.3966 | 4 | 2 |
CO[C@H](CN1[C@@H](C)CCS1(=O)=O)c1ccccc1
| 2,075,141,672 |
ZAMJKZAPMWXNKT-WCQYABFASA-N
| 269.366 | 1.798 | 0 | 10 |
CDAE
| null |
CO[C@H](CN1[C@@H](C)CCS1(=O)=O)c1ccccc1
| true |
CCC(CC1C(C)CCC1(C)C)C1CCCCC1
|
O=S1(=O)CCCN1CCc1ccccc1
| 269.366 | 70.7638 | 1.7981 | 3 | 0 |
COCCC[S@@](=N)(=O)CC1(OC)CCOCC1
| 2,247,006,202 |
DCSIGURTAAQHNB-QGZVFWFLSA-N
| 265.375 | 1.265 | 0 | 10 |
CDAE
| null |
COCCC[S@@](=N)(=O)CC1(OC)CCOCC1
| true |
CCCCCC(C)(C)CC1(CC)CCCCC1
|
C1CCOCC1
| 265.375 | 66.8821 | 1.26527 | 5 | 1 |
COc1nccc([C@@H](O)[C@@H]2OC[C@@H]3CCCC[C@@H]32)n1
| 2,334,247,142 |
DDSPVOMGCMBEQU-YRRQLQLVSA-N
| 264.325 | 1.724 | 0 | 10 |
CDAE
| null |
COc1nccc([C@@H](O)[C@@H]2OC[C@@H]3CCCC[C@@H]32)n1
| true |
CCC1CCCC(C(C)C2CCC3CCCCC32)C1
|
c1cc(CC2OCC3CCCCC32)ncn1
| 264.325 | 68.7318 | 1.7238 | 5 | 1 |
C[C@H](CCc1nccs1)N=c1[nH]nc(C(=O)O)s1
| 2,062,471,563 |
AGXVYTULSLHOLN-ZCFIWIBFSA-N
| 284.366 | 1.548 | 0 | 10 |
CDAE
| null |
C[C@H](CCc1nccs1)N=c1[nH]nc(C(=O)O)s1
| true |
CC(CCC1CCCC1)CC1CCC(C(C)C)C1
|
c1csc(CCCN=c2[nH]ncs2)n1
| 284.366 | 68.884 | 1.5479 | 6 | 2 |
Cc1ccc(F)c([C@@H](N)[C@]2(O)COC3(CCC3)C2)n1
| 2,229,630,219 |
QYPHNMNJJLPCPC-TZMCWYRMSA-N
| 266.316 | 1.603 | 0 | 10 |
CDAE
| null |
Cc1ccc(F)c([C@@H](N)[C@]2(O)COC3(CCC3)C2)n1
| true |
CC1CCC(C)C(C(C)C2(C)CCC3(CCC3)C2)C1
|
c1ccc(CC2COC3(CCC3)C2)nc1
| 266.316 | 67.9612 | 1.60302 | 4 | 2 |
CN(CC(=O)[C@@H]1CC1(F)F)[C@H]1CCOC[C@@H]1F
| 2,307,104,322 |
SZKLJMYKOYSDHI-CIUDSAMLSA-N
| 251.248 | 1.27 | 0 | 10 |
CDAE
| null |
CN(CC(=O)[C@@H]1CC1(F)F)[C@H]1CCOC[C@@H]1F
| true |
CC1CCCCC1C(C)CC(C)C1CC1(C)C
|
O=C(CNC1CCOCC1)C1CC1
| 251.248 | 54.811 | 1.2695 | 3 | 0 |
COC1CC(CN(C)[C@H](CN)[C@@H]2CCCSC2)C1
| 703,312,091 |
CVSQENVFBRAMJD-FKZOYECMSA-N
| 272.458 | 1.814 | 0 | 10 |
CDAE
| null |
COC1CC(CN(C)[C@H](CN)[C@@H]2CCCSC2)C1
| true |
CCC1CC(CC(C)C(CC)C2CCCCC2)C1
|
C1CC(CNCC2CCCSC2)C1
| 272.458 | 79.0424 | 1.8137 | 4 | 1 |
CCC(C)(C)OCCNC(=O)C1=C[S@@](=O)CCC1
| 1,570,150,474 |
GXHLMUXRDKLPSS-SFHVURJKSA-N
| 273.398 | 1.734 | 0 | 10 |
CDAE
| null |
CCC(C)(C)OCCNC(=O)C1=C[S@@](=O)CCC1
| true |
CCC(C)(C)CCCCC(C)C1CCCC(C)C1
|
O=S1C=CCCC1
| 273.398 | 73.6581 | 1.7342 | 3 | 1 |
Cc1cc(CNC(=O)NCC[C@@H]2CC(=O)N(C)C2)ccn1
| 922,667,513 |
NJKQPWJVHZUSGE-CYBMUJFWSA-N
| 290.367 | 1.058 | 0 | 10 |
CDAE
| null |
Cc1cc(CNC(=O)NCC[C@@H]2CC(=O)N(C)C2)ccn1
| true |
CC(CCCC1CC(C)C(C)C1)CCC1CCCC(C)C1
|
O=C1CC(CCNC(=O)NCc2ccncc2)CN1
| 290.367 | 79.5734 | 1.05762 | 3 | 2 |
O=C(NCCC(F)F)N[C@H]1CCCCC[C@H]1C(=O)O
| 311,889,926 |
ZSZBSYFOLGTAAP-BDAKNGLRSA-N
| 278.299 | 1.974 | 0 | 10 |
CDAE
| null |
O=C(NCCC(F)F)N[C@H]1CCCCC[C@H]1C(=O)O
| true |
CC(C)CCCC(C)CC1CCCCCC1C(C)C
|
C1CCCCCC1
| 278.299 | 65.1542 | 1.9743 | 2 | 3 |
C[C@@H]1CN(C[C@@H]2[C@H]3CCOC[C@H]32)C[C@@]1(C)C(=O)O
| 2,308,264,550 |
RTMGNNQBDCXSSC-CBLPJQPBSA-N
| 253.342 | 1.312 | 0 | 10 |
CDAE
| null |
C[C@@H]1CN(C[C@@H]2[C@H]3CCOC[C@H]32)C[C@@]1(C)C(=O)O
| true |
CC(C)C1(C)CC(CC2C3CCCCC32)CC1C
|
C1CCN(CC2C3CCOCC32)C1
| 253.342 | 67.2528 | 1.3115 | 3 | 1 |
c1nc(CN[C@@H]2CCN3CC[C@H]2C3)c2n1CCCC2
| 2,228,660,908 |
GQXSIDAZVBADJX-QWHCGFSZSA-N
| 260.385 | 1.403 | 0 | 10 |
CDAE
| null |
c1nc(CN[C@@H]2CCN3CC[C@H]2C3)c2n1CCCC2
| true |
C1CCC2C(C1)CCC2CCC1CCC2CCC1C2
|
c1nc(CNC2CCN3CCC2C3)c2n1CCCC2
| 260.385 | 74.9567 | 1.4032 | 4 | 1 |
C[C@H]1CCc2c(nc([C@@H]3OCCOC3(C)C)[nH]c2=N)C1
| 2,197,277,387 |
JDWGKNKYUAVOEA-CABZTGNLSA-N
| 277.368 | 1.88 | 0 | 10 |
CDAE
| null |
C[C@H]1CCc2c(nc([C@@H]3OCCOC3(C)C)[nH]c2=N)C1
| true |
CC1CCC2C(C)CC(C3CCCCC3(C)C)CC2C1
|
N=c1[nH]c(C2COCCO2)nc2c1CCCC2
| 277.368 | 74.3554 | 1.88047 | 4 | 2 |
COCCn1ccnc1[C@H](O)[C@H](N)C[C@@H]1CC[C@@H](F)C1
| 2,150,326,411 |
HEFOIKXGEYPAJC-FDYHWXHSSA-N
| 285.363 | 1.419 | 0 | 10 |
CDAE
| null |
COCCn1ccnc1[C@H](O)[C@H](N)C[C@@H]1CC[C@@H](F)C1
| true |
CCCCC1CCCC1C(C)C(C)CC1CCC(C)C1
|
c1c[nH]c(CCCC2CCCC2)n1
| 285.363 | 73.8922 | 1.4185 | 5 | 2 |
Cc1cnc(CN)nc1Sc1nc(C)c2n1CCC2
| 2,120,397,790 |
NRDHPSUSLKHXRF-UHFFFAOYSA-N
| 275.381 | 1.846 | 0 | 10 |
CDAE
| null |
Cc1cnc(CN)nc1Sc1nc(C)c2n1CCC2
| true |
CCC1CCC(C)C(CC2CC(C)C3CCCC23)C1
|
c1cc(Sc2ncc3n2CCC3)ncn1
| 275.381 | 74.0684 | 1.84604 | 6 | 1 |
C[C@](O)(CN1CCC[C@@H]1CS(C)(=O)=O)c1ccccc1
| 2,143,445,987 |
QKLIPMGUOGUOKR-CABCVRRESA-N
| 297.42 | 1.403 | 0 | 10 |
CDAE
| null |
C[C@](O)(CN1CCC[C@@H]1CS(C)(=O)=O)c1ccccc1
| true |
CC(C)(C)CC1CCCC1CC(C)(C)C1CCCCC1
|
c1ccc(CCN2CCCC2)cc1
| 297.42 | 80.3186 | 1.4031 | 4 | 1 |
CCC[C@@H](C)CS(=O)(=O)N1C[C@@H](C)C(=O)[C@H](C)C1
| 657,114,795 |
ALMHJWIPYSWXAW-IJLUTSLNSA-N
| 275.414 | 1.909 | 0 | 10 |
CDAE
| null |
CCC[C@@H](C)CS(=O)(=O)N1C[C@@H](C)C(=O)[C@H](C)C1
| true |
CCCC(C)CC(C)(C)C1CC(C)C(C)C(C)C1
|
O=C1CCNCC1
| 275.414 | 72.7668 | 1.9093 | 3 | 0 |
CCN[C@@H](C[C@@H](C(=O)OCC)N1CCCO1)C(C)(C)C
| 2,172,646,939 |
OKMJQWPSWQKBHR-STQMWFEESA-N
| 286.416 | 1.97 | 0 | 10 |
CDAE
| null |
CCN[C@@H](C[C@@H](C(=O)OCC)N1CCCO1)C(C)(C)C
| true |
CCCC(C)C(CC(CCC)C(C)(C)C)C1CCCC1
|
C1CNOC1
| 286.416 | 79.2327 | 1.9697 | 5 | 1 |
CC[C@@]1(C)C[C@@H](N(C)C2(CN)CCN(C)CC2)CO1
| 2,132,816,104 |
IDGWQGKYBHVJRM-KGLIPLIRSA-N
| 269.433 | 1.299 | 0 | 10 |
CDAE
| null |
CC[C@@]1(C)C[C@@H](N(C)C2(CN)CCN(C)CC2)CO1
| true |
CCC1(C)CCC(C(C)C2(CC)CCC(C)CC2)C1
|
C1CC(NC2CCOC2)CCN1
| 269.433 | 79.3324 | 1.2989 | 4 | 1 |
CCCN[C@@H](c1csnc1OC)c1cn(C)nc1OC
| 2,167,904,407 |
FGPHZDGJIJCYIR-LLVKDONJSA-N
| 296.396 | 1.983 | 0 | 10 |
CDAE
| null |
CCCN[C@@H](c1csnc1OC)c1cn(C)nc1OC
| true |
CCCCC(C1CCCC1CC)C1CC(C)CC1CC
|
c1n[nH]cc1Cc1cnsc1
| 296.396 | 78.5627 | 1.9828 | 7 | 1 |
CC[C@@H]1CCOC[C@@]1(NCC[C@H](C)OC)C(=O)O
| 2,326,453,677 |
HVTSBSHOQWEOIY-LOWVWBTDSA-N
| 259.346 | 1.271 | 0 | 10 |
CDAE
| null |
CC[C@@H]1CCOC[C@@]1(NCC[C@H](C)OC)C(=O)O
| true |
CCC(C)CCCC1(C(C)C)CCCCC1CC
|
C1CCOCC1
| 259.346 | 68.6745 | 1.2709 | 4 | 2 |
CC1(C)CCN(C[C@@H](N)Cc2cnc[nH]2)CCS1
| 2,028,077,290 |
HAZQDJACNSMVOF-NSHDSACASA-N
| 268.43 | 1.497 | 0 | 10 |
CDAE
| null |
CC1(C)CCN(C[C@@H](N)Cc2cnc[nH]2)CCS1
| true |
CC(CC1CCCC1)CC1CCCC(C)(C)CC1
|
c1ncc(CCCN2CCCSCC2)[nH]1
| 268.43 | 77.8611 | 1.497 | 4 | 2 |
O=C(N[C@@H](CO)[C@H]1CCCOC1)c1ocnc1C(F)F
| 1,773,930,903 |
YXPQCFIDFNVPLP-YUMQZZPRSA-N
| 290.266 | 1.13 | 0 | 10 |
CDAE
| null |
O=C(N[C@@H](CO)[C@H]1CCCOC1)c1ocnc1C(F)F
| true |
CCC(CC(C)C1CCCC1C(C)C)C1CCCCC1
|
O=C(NCC1CCCOC1)c1cnco1
| 290.266 | 63.343 | 1.1295 | 5 | 2 |
CC(C)n1nccc1CN[C@H](CO)C[C@@H]1CCOC1
| 1,964,077,475 |
AVUZNIJQLPDSDJ-STQMWFEESA-N
| 267.373 | 1.341 | 0 | 10 |
CDAE
| null |
CC(C)n1nccc1CN[C@H](CO)C[C@@H]1CCOC1
| true |
CCC(CCC1CCCC1C(C)C)CC1CCCC1
|
c1cc(CNCCC2CCOC2)[nH]n1
| 267.373 | 73.8685 | 1.3411 | 5 | 2 |
CCn1ccnc1CN(C)c1nc(OC)sc1CNC
| 1,913,355,706 |
OEDUSVBFFMFIPW-UHFFFAOYSA-N
| 295.412 | 1.724 | 0 | 10 |
CDAE
| null |
CCn1ccnc1CN(C)c1nc(OC)sc1CNC
| true |
CCCC1CC(CC)CC1C(C)CC1CCCC1CC
|
c1c[nH]c(CNc2cscn2)n1
| 295.412 | 81.4377 | 1.7239 | 7 | 1 |
CC(C)CC[C@H](NC(=O)[C@@H]1C[C@@H]2CC[C@H](C1)N2)C(=O)O
| 2,181,712,312 |
ULFCGPYWBVUXFN-RNJOBUHISA-N
| 282.384 | 1.523 | 0 | 10 |
CDAE
| null |
CC(C)CC[C@H](NC(=O)[C@H]1C[C@H]2CC[C@@H](C1)N2)C(=O)O
| false |
CC(C)CCC(CC(C)C1CC2CCC(C2)C1)C(C)C
|
C1CC2CCC(C1)N2
| 282.384 | 76.3082 | 1.5226 | 3 | 3 |
C[C@]1([C@@H](O)[C@]2(CN)CCCC(F)(F)C2)CCNC1
| 2,078,845,173 |
DEZSJMJUDBCDKI-GRYCIOLGSA-N
| 262.344 | 1.501 | 0 | 10 |
CDAE
| null |
C[C@]1([C@@H](O)[C@]2(CN)CCCC(F)(F)C2)CCNC1
| true |
CCC1(C(C)C2(C)CCCC2)CCCC(C)(C)C1
|
C1CCC(CC2CCNC2)CC1
| 262.344 | 66.5029 | 1.5013 | 3 | 3 |
OCC1CN(C[C@H]2CCCCCCC(F)(F)[C@H]2O)C1
| 2,096,675,145 |
CEUMRFJPRIURPG-OLZOCXBDSA-N
| 277.355 | 1.877 | 0 | 10 |
CDAE
| null |
OCC1CN(C[C@H]2CCCCCCC(F)(F)[C@H]2O)C1
| true |
CCC1CC(CC2CCCCCCC(C)(C)C2C)C1
|
C1CCCCC(CN2CCC2)CCC1
| 277.355 | 69.1616 | 1.8771 | 3 | 2 |
Cc1cncc(CCN(C)[C@H]2CC(=O)N3CCC[C@@H]23)n1
| 2,195,960,382 |
SKQBZTCCXOEVSV-KBPBESRZSA-N
| 274.368 | 1.023 | 0 | 10 |
CDAE
| null |
Cc1cncc(CCN(C)[C@H]2CC(=O)N3CCC[C@@H]23)n1
| true |
CC1CCCC(CCC(C)C2CC(C)C3CCCC32)C1
|
O=C1CC(NCCc2cnccn2)C2CCCN12
| 274.368 | 76.243 | 1.02262 | 4 | 0 |
CCCCOC(=O)OC1(c2ccnn2C)CNC1
| 2,036,334,112 |
KFARFMBDQZMFTD-UHFFFAOYSA-N
| 253.302 | 1.172 | 0 | 10 |
CDAE
| null |
CCCCOC(=O)OC1(c2ccnn2C)CNC1
| true |
CCCCCC(C)CC1(C2CCCC2C)CCC1
|
c1cc(C2CNC2)[nH]n1
| 253.302 | 65.0967 | 1.1719 | 6 | 1 |
O=C(O)CCONC(=O)NCc1ccc2c(c1)CCC2
| 2,157,158,636 |
XIFDQAQRWSAISY-UHFFFAOYSA-N
| 278.308 | 1.381 | 0 | 10 |
CDAE
| null |
O=C(O)CCONC(=O)NCc1ccc2c(c1)CCC2
| true |
CC(C)CCCCC(C)CCC1CCC2CCCC2C1
|
c1ccc2c(c1)CCC2
| 278.308 | 72.0432 | 1.3808 | 3 | 3 |
CN(C(=O)c1n[nH]cc1N)[C@H]1CC(C)(C)C1(C)C
| 2,084,429,637 |
NCKZHYWUPGQWHB-VIFPVBQESA-N
| 250.346 | 1.889 | 0 | 10 |
CDAE
| null |
CN(C(=O)c1n[nH]cc1N)[C@H]1CC(C)(C)C1(C)C
| true |
CC1CCCC1C(C)C(C)C1CC(C)(C)C1(C)C
|
O=C(NC1CCC1)c1cc[nH]n1
| 250.346 | 71.0606 | 1.8886 | 3 | 2 |
Cc1cnc(CN(C)CCCNC(=O)CCC2CC2)nc1
| 1,566,440,355 |
MQCAROVNWKFAEG-UHFFFAOYSA-N
| 290.411 | 1.913 | 0 | 10 |
CDAE
| null |
Cc1cnc(CN(C)CCCNC(=O)CCC2CC2)nc1
| true |
CC(CCCCC(C)CC1CCC(C)CC1)CCC1CC1
|
O=C(CCC1CC1)NCCCNCc1ncccn1
| 290.411 | 82.6877 | 1.91332 | 4 | 1 |
OC1(CN[C@@H]2CCC[C@H]3CNC[C@H]32)CCSCC1
| 2,032,047,041 |
YYWDWURZSCLWND-YNEHKIRRSA-N
| 270.442 | 1.222 | 0 | 10 |
CDAE
| null |
OC1(CN[C@@H]2CCC[C@H]3CNC[C@H]32)CCSCC1
| true |
CC1(CCC2CCCC3CCCC32)CCCCC1
|
C1CC2CNCC2C(NCC2CCSCC2)C1
| 270.442 | 77.0002 | 1.2222 | 4 | 3 |
COC[C@@H]1C[C@H]1CN(C)[C@@](C)(C(=O)O)C1CCC1
| 2,323,586,625 |
JZLPARGBDHYQQS-COPLHBTASA-N
| 255.358 | 1.844 | 0 | 10 |
CDAE
| null |
COC[C@@H]1C[C@H]1CN(C)[C@@](C)(C(=O)O)C1CCC1
| true |
CCCC1CC1CC(C)C(C)(C(C)C)C1CCC1
|
C1CC(CNCC2CC2)C1
| 255.358 | 69.4848 | 1.8441 | 3 | 1 |
CC12COC(COC(=O)C[C@@H]3CNCC34CC4)(C1)C2
| 2,274,033,772 |
YRWSNVHJFHMYKX-NUYPLMSZSA-N
| 265.353 | 1.488 | 0 | 10 |
CDAE
| null |
CC12COC(COC(=O)C[C@@H]3CNCC34CC4)(C1)C2
| true |
CC(CCC12CCC(C)(C1)C2)CC1CCCC12CC2
|
O=C(CC1CNCC12CC2)OCC12CC(CO1)C2
| 265.353 | 69.6267 | 1.4884 | 4 | 1 |
CC[C@H]1CCNC[C@@]1(N[C@H](CC)C1CC1)C(=O)O
| 2,325,415,265 |
XMBDKXFYQDNISO-SCRDCRAPSA-N
| 254.374 | 1.608 | 0 | 10 |
CDAE
| null |
CC[C@H]1CCNC[C@@]1(N[C@H](CC)C1CC1)C(=O)O
| true |
CCC(CC1(C(C)C)CCCCC1CC)C1CC1
|
C1CNCC(NCC2CC2)C1
| 254.374 | 71.5732 | 1.6075 | 3 | 3 |
O=C(O)c1cc(O)ccc1NC(=O)C12COCC(C1)C2
| 2,288,720,559 |
VWUHDVLUVZXUQV-UHFFFAOYSA-N
| 277.276 | 1.456 | 0 | 10 |
CDAE
| null |
O=C(O)c1cc(O)ccc1NC(=O)C12COCC(C1)C2
| true |
CC1CCC(CC(C)C23CCCC(C2)C3)C(C(C)C)C1
|
O=C(Nc1ccccc1)C12COCC(C1)C2
| 277.276 | 69.6718 | 1.4555 | 4 | 3 |
CN(C)[C@@H]1CN(C(=O)[C@](C)(N)C(C)(C)C)C(C)(C)C1
| 2,139,300,429 |
WRXFLGLJTMFSCN-NHYWBVRUSA-N
| 269.433 | 1.691 | 0 | 10 |
CDAE
| null |
CN(C)[C@@H]1CN(C(=O)[C@](C)(N)C(C)(C)C)C(C)(C)C1
| true |
CC(C)C1CC(C(C)C(C)(C)C(C)(C)C)C(C)(C)C1
|
C1CCNC1
| 269.433 | 79.9314 | 1.691 | 3 | 1 |
C[C@H](C(=O)O)[C@@H](C)[S@@](=O)Cc1ccc2c(c1)CCO2
| 2,088,932,940 |
LMQGKMRTARCQEG-DQPNGWRMSA-N
| 282.361 | 1.979 | 0 | 10 |
CDAE
| null |
C[C@H](C(=O)O)[C@@H](C)[S@@](=O)Cc1ccc2c(c1)CCO2
| true |
CC(C)C(C)C(C)C(C)CC1CCC2CCCC2C1
|
c1ccc2c(c1)CCO2
| 282.361 | 73.7492 | 1.9794 | 3 | 1 |
CC1(C)C[C@](C[C@H]2CCCOC2)(OCC(=O)O)CO1
| 2,275,157,456 |
CFWWYGZZCFSOLC-RISCZKNCSA-N
| 272.341 | 1.842 | 0 | 10 |
CDAE
| null |
CC1(C)C[C@](C[C@H]2CCCOC2)(OCC(=O)O)CO1
| true |
CC(C)CCC1(CC2CCCCC2)CCC(C)(C)C1
|
C1COCC(CC2CCOC2)C1
| 272.341 | 69.1268 | 1.842 | 4 | 1 |
C[C@@H]1C[C@H](NC(=O)/C=C\C2CCOCC2)c2ncnn21
| 1,261,749,514 |
ITDIRXDRWMWGNH-UVWWULRDSA-N
| 276.34 | 1.383 | 0 | 10 |
CDAE
| null |
C[C@@H]1C[C@H](NC(=O)/C=C\C2CCOCC2)c2ncnn21
| true |
CC(CC1CC(C)C2CCCC12)CCC1CCCCC1
|
O=C(C=CC1CCOCC1)NC1CCn2ncnc21
| 276.34 | 72.9167 | 1.3829 | 5 | 1 |
NC[C@H]([C@@H]1CCSC1)N1CC[C@H]1C1CCOCC1
| 2,029,037,796 |
OYPBMPLJPHLMKA-HZSPNIEDSA-N
| 270.442 | 1.568 | 0 | 10 |
CDAE
| null |
NC[C@H]([C@@H]1CCSC1)N1CC[C@H]1C1CCOCC1
| true |
CCC(C1CCCC1)C1CCC1C1CCCCC1
|
C1CC(C2CCN2CC2CCSC2)CCO1
| 270.442 | 76.9284 | 1.5677 | 4 | 1 |
CCn1c(O)nnc1CN[C@@H](C)COCc1ccccc1
| 1,893,368,767 |
RFQDHZLJXSYTAQ-LBPRGKRZSA-N
| 290.367 | 1.699 | 0 | 10 |
CDAE
| null |
CCn1c(O)nnc1CN[C@@H](C)COCc1ccccc1
| true |
CCC1C(C)CCC1CCC(C)CCCC1CCCCC1
|
c1ccc(COCCNCc2nnc[nH]2)cc1
| 290.367 | 79.7605 | 1.6985 | 6 | 2 |
Cc1ccc(C)c(NC(=O)C(=O)N[C@H](C)[C@@H](C)CO)c1
| 304,730,187 |
DCFBDYHXYJMLAS-NWDGAFQWSA-N
| 278.352 | 1.375 | 0 | 10 |
CDAE
| null |
Cc1ccc(C)c(NC(=O)C(=O)N[C@H](C)[C@@H](C)CO)c1
| true |
CCC(C)C(C)CC(C)C(C)CC1CC(C)CCC1C
|
c1ccccc1
| 278.352 | 78.4002 | 1.37504 | 3 | 3 |
CC/C(C)=C/C(=O)N[C@H]1C[C@@H](NC(=O)[C@H](O)C(C)C)C1
| 1,353,761,833 |
NPARRRFKWVIRNI-GWPQNESISA-N
| 282.384 | 1.123 | 0 | 10 |
CDAE
| null |
CC/C(C)=C/C(=O)N[C@H]1C[C@@H](NC(=O)[C@H](O)C(C)C)C1
| true |
CCC(C)CC(C)CC1CC(CC(C)C(C)C(C)C)C1
|
C1CCC1
| 282.384 | 77.9882 | 1.123 | 3 | 3 |
CO[C@@H]1C[C@H]2C[C@H]1C[C@@H]2NC[C@@H]1CC2(CC2)CO1
| 2,047,629,609 |
HZOHUEIHJHTEND-IKOXMDCHSA-N
| 251.37 | 1.959 | 0 | 10 |
CDAE
| null |
CO[C@@H]1C[C@H]2C[C@H]1C[C@@H]2NC[C@@H]1CC2(CC2)CO1
| true |
CCC1CC2CC1CC2CCC1CCC2(CC2)C1
|
C1CC2CC1CC2NCC1CC2(CC2)CO1
| 251.37 | 69.4427 | 1.9586 | 3 | 1 |
CC(C)c1c(O)nc(=O)n(C[C@H]2OCCC2(C)C)c1O
| 2,165,930,815 |
PMJNPMMWVQYMLB-SECBINFHSA-N
| 282.34 | 1.593 | 0 | 10 |
CDAE
| null |
CC(C)c1c(O)nc(=O)n(C[C@H]2OCCC2(C)C)c1O
| true |
CC(C)C1C(C)CC(C)C(CC2CCCC2(C)C)C1C
|
O=c1ncccn1CC1CCCO1
| 282.34 | 74.0536 | 1.593 | 6 | 2 |
CN(C)C1(C)CCN(c2ccnc(C(N)=S)n2)CC1
| 709,898,363 |
RYDHMJYGDDUPNJ-UHFFFAOYSA-N
| 279.413 | 1.031 | 0 | 10 |
CDAE
| null |
CN(C)C1(C)CCN(c2ccnc(C(N)=S)n2)CC1
| true |
CC(C)C1CCCC(C2CCC(C)(C(C)C)CC2)C1
|
c1cc(N2CCCCC2)ncn1
| 279.413 | 81.4584 | 1.0313 | 5 | 1 |
O[C@H]1CC(F)(F)C[C@@H]1NCCCc1ccccn1
| 2,069,426,086 |
DMGSGTAKMOVUNX-RYUDHWBXSA-N
| 256.296 | 1.762 | 0 | 10 |
CDAE
| null |
O[C@H]1CC(F)(F)C[C@@H]1NCCCc1ccccn1
| true |
CC1CC(C)(C)CC1CCCCC1CCCCC1
|
c1ccc(CCCNC2CCCC2)nc1
| 256.296 | 64.5365 | 1.7624 | 3 | 2 |
CCC1(O[C@]2(C(=O)O)C[C@@H]3C[C@H]2C[C@@H]3F)COC1
| 2,313,273,176 |
BRTFGWSOKYILSB-AVWBDOJWSA-N
| 258.289 | 1.773 | 0 | 10 |
CDAE
| null |
CCC1(O[C@]2(C(=O)O)C[C@@H]3C[C@H]2C[C@@H]3F)COC1
| true |
CCC1(CC2(C(C)C)CC3CC2CC3C)CCC1
|
C1CC2CC1CC2OC1COC1
| 258.289 | 61.0198 | 1.7734 | 3 | 1 |
C[C@@H]1SCC[C@H]1N[C@@]1(C(=O)O)COCCC1(F)F
| 2,322,689,517 |
DOUISGWJOKNACE-QXFUBDJGSA-N
| 281.324 | 1.349 | 0 | 10 |
CDAE
| null |
C[C@@H]1SCC[C@H]1N[C@@]1(C(=O)O)COCCC1(F)F
| true |
CC1CCCC1CC1(C(C)C)CCCCC1(C)C
|
C1COCC(NC2CCSC2)C1
| 281.324 | 64.2105 | 1.349 | 4 | 2 |
C[C@H](NCC1CCN(CC(=O)O)CC1)[C@@]1(C)CC1(F)F
| 2,172,746,758 |
AMUUHWIPPJXQGS-GXFFZTMASA-N
| 290.354 | 1.806 | 0 | 10 |
CDAE
| null |
C[C@H](NCC1CCN(CC(=O)O)CC1)[C@@]1(C)CC1(F)F
| true |
CC(C)CC1CCC(CCC(C)C2(C)CC2(C)C)CC1
|
C1CC(CNCC2CC2)CCN1
| 290.354 | 71.9355 | 1.8064 | 3 | 2 |
N=c1[nH]c(OC[C@]23CC[C@@H]2CNC3)nc2c1CCCC2
| 2,284,133,416 |
QMAOKGJPLCQUDU-MEBBXXQBSA-N
| 274.368 | 1.146 | 0 | 10 |
CDAE
| null |
N=c1[nH]c(OC[C@]23CC[C@@H]2CNC3)nc2c1CCCC2
| true |
CC1CC(CCC23CCCC2CC3)CC2CCCCC12
|
N=c1[nH]c(OCC23CCC2CNC3)nc2c1CCCC2
| 274.368 | 74.6061 | 1.14637 | 4 | 3 |
Nc1c(Cl)ncnc1N1CC[C@H](O)C12CCC2
| 1,914,433,166 |
WMBIORRXRWEEKK-ZETCQYMHSA-N
| 254.721 | 1.206 | 0 | 10 |
CDAE
| null |
Nc1c(Cl)ncnc1N1CC[C@H](O)C12CCC2
| true |
CC1CCCC(C2CCC(C)C23CCC3)C1C
|
c1cc(N2CCCC23CCC3)ncn1
| 254.721 | 66.0062 | 1.2059 | 5 | 2 |
CC[C@H](COC(F)(F)F)NC(=O)[C@H](F)[C@@H](C)CN
| 1,974,030,120 |
AJVSNXRXEJDYAG-XLPZGREQSA-N
| 274.258 | 1.351 | 0 | 10 |
CDAE
| null |
CC[C@H](COC(F)(F)F)NC(=O)[C@H](F)[C@@H](C)CN
| true |
CCC(CCC(C)(C)C)CC(C)C(C)C(C)CC
| 274.258 | 57.3431 | 1.3505 | 3 | 2 |
|
Cn1ccnc1CC[C@@H](O)c1ccc2c(c1)OCCO2
| 123,065,962 |
KHDJDKNOSXRRNC-GFCCVEGCSA-N
| 274.32 | 1.858 | 0 | 10 |
CDAE
| null |
Cn1ccnc1CC[C@@H](O)c1ccc2c(c1)OCCO2
| true |
CC1CCCC1CCC(C)C1CCC2CCCCC2C1
|
c1c[nH]c(CCCc2ccc3c(c2)OCCO3)n1
| 274.32 | 73.9208 | 1.8575 | 5 | 1 |
C[C@@H]1CC[C@H](CC(=O)N[C@H]2[C@H](CN)CCC23CCC3)O1
| 2,161,097,439 |
ASUUBZXMSHORKP-COMQUAJESA-N
| 280.412 | 1.968 | 0 | 10 |
CDAE
| null |
C[C@@H]1CC[C@H](CC(=O)N[C@H]2[C@H](CN)CCC23CCC3)O1
| true |
CCC1CCC2(CCC2)C1CC(C)CC1CCC(C)C1
|
O=C(CC1CCCO1)NC1CCCC12CCC2
| 280.412 | 78.1791 | 1.9678 | 3 | 2 |
CN[C@H](CCn1cncn1)c1nc(C)c(C)nc1C
| 2,100,623,790 |
OBRMFUFYQTYGJQ-GFCCVEGCSA-N
| 260.345 | 1.344 | 0 | 10 |
CDAE
| null |
CN[C@H](CCn1cncn1)c1nc(C)c(C)nc1C
| true |
CCC(CCC1CCCC1)C1CC(C)C(C)CC1C
|
c1cnc(CCCn2cncn2)cn1
| 260.345 | 72.6827 | 1.34416 | 6 | 1 |
CN(Cc1cc2c(s1)CCC2)C(=O)C[C@@H]1COC[C@H]1N
| 2,187,955,190 |
ZWGVQTDLDWXJPY-DGCLKSJQSA-N
| 294.42 | 1.559 | 0 | 10 |
CDAE
| null |
CN(Cc1cc2c(s1)CCC2)C(=O)C[C@@H]1COC[C@H]1N
| true |
CC(CC1CC2CCCC2C1)C(C)CC1CCCC1C
|
O=C(CC1CCOC1)NCc1cc2c(s1)CCC2
| 294.42 | 79.7194 | 1.559 | 4 | 1 |
OCc1csc(CN2CCCc3ccncc32)n1
| 2,086,943,145 |
SKZISQYFKXQBBC-UHFFFAOYSA-N
| 261.35 | 1.983 | 0 | 10 |
CDAE
| null |
OCc1csc(CN2CCCc3ccncc32)n1
| true |
CCC1CCC(CC2CCCC3CCCCC32)C1
|
c1cc2c(cn1)N(Cc1nccs1)CCC2
| 261.35 | 71.6448 | 1.9832 | 5 | 1 |
C[C@](O)(CNC(=O)NCC12CCCC1CCC2)C(=O)O
| 2,183,820,240 |
YWIXRLKAGKSYQZ-AWAWDMARSA-N
| 284.356 | 1.092 | 0 | 10 |
CDAE
| null |
C[C@](O)(CNC(=O)NCC12CCCC1CCC2)C(=O)O
| true |
CC(CCC(C)(C)C(C)C)CCC12CCCC1CCC2
|
C1CC2CCCC2C1
| 284.356 | 73.286 | 1.0916 | 3 | 4 |
CCc1nn(C)cc1[C@]1(O)C[C@H]2CC[C@@H](N2)[C@H]1F
| 2,072,287,981 |
DHURORYWRFTPFO-HUXSOILUSA-N
| 253.321 | 1.033 | 0 | 10 |
CDAE
| null |
CCc1nn(C)cc1[C@]1(O)C[C@H]2CC[C@@H](N2)[C@H]1F
| true |
CCC1CC(C)CC1C1(C)CC2CCC(C2)C1C
|
c1n[nH]cc1C1CC2CCC(C1)N2
| 253.321 | 65.9415 | 1.0325 | 4 | 2 |
Cc1nn(C)c(N2CCC[C@H]2c2ccncc2)c1CO
| 2,171,514,817 |
HJOJYKZYVIMIDD-AWEZNQCLSA-N
| 272.352 | 1.957 | 0 | 10 |
CDAE
| null |
Cc1nn(C)c(N2CCC[C@H]2c2ccncc2)c1CO
| true |
CCC1C(C)CC(C)C1C1CCCC1C1CCCCC1
|
c1cc(C2CCCN2c2ccn[nH]2)ccn1
| 272.352 | 77.4258 | 1.95732 | 5 | 1 |
CNS(=O)(=O)c1cc(N)ccc1N1CC(C)=C[C@@H](C)C1
| 2,152,306,538 |
MOQQOXWHOSMXFW-SNVBAGLBSA-N
| 295.408 | 1.579 | 0 | 10 |
CDAE
| null |
CNS(=O)(=O)c1cc(N)ccc1N1CC(C)=C[C@@H](C)C1
| true |
CCC(C)(C)C1CC(C)CCC1C1CC(C)CC(C)C1
|
C1=CCN(c2ccccc2)CC1
| 295.408 | 82.2339 | 1.5793 | 4 | 2 |
Cn1ccnc1CCOC[C@@]12CCC[C@]1(F)CNC2
| 2,120,144,351 |
LWBCDDDKOFBHQF-KBPBESRZSA-N
| 267.348 | 1.461 | 0 | 10 |
CDAE
| null |
Cn1ccnc1CCOC[C@@]12CCC[C@]1(F)CNC2
| true |
CC1CCCC1CCCCC12CCCC1(C)CCC2
|
c1c[nH]c(CCOCC23CCCC2CNC3)n1
| 267.348 | 70.7237 | 1.461 | 4 | 1 |
Oc1cnn2c1CN([C@@H]1CCC[C@H]3CCO[C@@H]31)CC2
| 2,352,318,616 |
RZMADMWYTIGYIV-WDMOLILDSA-N
| 263.341 | 1.362 | 0 | 10 |
CDAE
| null |
Oc1cnn2c1CN([C@@H]1CCC[C@H]3CCO[C@@H]31)CC2
| true |
CC1CCC2CCC(C3CCCC4CCCC43)CC12
|
c1cc2n(n1)CCN(C1CCCC3CCOC31)C2
| 263.341 | 69.7878 | 1.3619 | 5 | 1 |
CN=c1nc(OC)[nH]c(N2CCC[C@@]2(C)C2CCC2)n1
| 2,240,557,098 |
VABGLQLQQXCFGP-AWEZNQCLSA-N
| 277.372 | 1.503 | 0 | 10 |
CDAE
| null |
CN=c1nc(OC)[nH]c(N2CCC[C@@]2(C)C2CCC2)n1
| true |
CCC1CC(CC)CC(C2CCCC2(C)C2CCC2)C1
|
N=c1nc[nH]c(N2CCCC2C2CCC2)n1
| 277.372 | 76.7477 | 1.5028 | 5 | 1 |
CC(C)SC[C@H](N)C(=O)N1CC[C@](C)(N(C)C)C1
| 2,040,067,573 |
BIZOHLMZQDYWOD-AAEUAGOBSA-N
| 273.446 | 1.008 | 0 | 10 |
CDAE
| null |
CC(C)SC[C@H](N)C(=O)N1CC[C@](C)(N(C)C)C1
| true |
CC(C)CCC(C)C(C)C1CCC(C)(C(C)C)C1
|
C1CCNC1
| 273.446 | 78.8584 | 1.0079 | 4 | 1 |
CC(C)CCN(CCN)C(=O)[C@H]1[C@H]2OCCC[C@@H]21
| 2,056,376,363 |
RNUJCAMLMXFHEC-UPJWGTAASA-N
| 254.374 | 1.245 | 0 | 10 |
CDAE
| null |
CC(C)CCN(CCN)C(=O)[C@@H]1[C@H]2CCCO[C@@H]21
| false |
CCCC(CCC(C)C)C(C)C1C2CCCCC21
|
C1COC2CC2C1
| 254.374 | 71.0434 | 1.2448 | 3 | 1 |
O=C1C[C@H](C(F)(F)F)N(C[C@]23CCOC[C@@H]2C3)CCN1
| 2,194,509,028 |
XBWHMPYLEMIXAW-HOSYDEDBSA-N
| 292.301 | 1.166 | 0 | 10 |
CDAE
| null |
O=C1C[C@H](C(F)(F)F)N(C[C@]23CCOC[C@@H]2C3)CCN1
| true |
CC1CCCC(CC23CCCCC2C3)C(C(C)(C)C)C1
|
O=C1CCN(CC23CCOCC2C3)CCN1
| 292.301 | 65.0187 | 1.1658 | 3 | 1 |
FCC1CC2(CCN2C[C@]23CNC[C@@H]2COC3)C1
| 2,061,895,624 |
HTXFZMOMEXSTIB-DKNRTOFZSA-N
| 254.349 | 1.046 | 0 | 10 |
CDAE
| null |
FCC1CC2(CCN2C[C@]23CNC[C@@H]2COC3)C1
| true |
CCC1CC2(CCC2CC23CCCC2CCC3)C1
|
C1CC2(C1)CCN2CC12CNCC1COC2
| 254.349 | 67.2317 | 1.0464 | 3 | 1 |
O=C(O)CO[C@H](c1ccsn1)[C@H]1[C@H]2COCC[C@H]21
| 2,262,069,187 |
KJPSODLVZKTNNR-IWXIMVSXSA-N
| 269.322 | 1.568 | 0 | 10 |
CDAE
| null |
O=C(O)CO[C@H](c1ccsn1)[C@@H]1[C@@H]2CCOC[C@@H]21
| false |
CC(C)CCC(C1CCCC1)C1C2CCCCC21
|
c1cc(CC2C3CCOCC32)ns1
| 269.322 | 64.3488 | 1.5679 | 5 | 1 |
CCN[C@H](c1ncncc1F)[C@@]1(O)CC[C@H](OC)C1
| 2,229,776,436 |
LGSHPDUAAMYUGJ-ZWKOPEQDSA-N
| 269.32 | 1.196 | 0 | 10 |
CDAE
| null |
CCN[C@H](c1ncncc1F)[C@@]1(O)CC[C@H](OC)C1
| true |
CCCC(C1CCCCC1C)C1(C)CCC(CC)C1
|
c1cc(CC2CCCC2)ncn1
| 269.32 | 68.0055 | 1.1963 | 5 | 2 |
O=C(O)CO[C@@]1(c2ncc(Cl)s2)C[C@@H]2NCC[C@@H]21
| 2,313,443,347 |
LERJSAZLADAGPF-HFJPGXAFSA-N
| 288.756 | 1.475 | 0 | 10 |
CDAE
| null |
O=C(O)CO[C@@]1(c2ncc(Cl)s2)C[C@@H]2NCC[C@@H]21
| true |
CC(C)CCC1(C2CCC(C)C2)CC2CCCC21
|
c1csc(C2CC3NCCC32)n1
| 288.756 | 66.9045 | 1.4748 | 5 | 2 |
C[C@H](N)c1ccc(N(C)CC23CC(CCO2)C3)nn1
| 2,122,920,411 |
IZATXWYXRQFESS-IFQILLTASA-N
| 262.357 | 1.502 | 0 | 10 |
CDAE
| null |
C[C@H](N)c1ccc(N(C)CC23CC(CCO2)C3)nn1
| true |
CC(C)C1CCC(C(C)CC23CCCC(C2)C3)CC1
|
c1cnnc(NCC23CC(CCO2)C3)c1
| 262.357 | 73.9284 | 1.5016 | 5 | 1 |
CCCc1c(Cl)nc(O)n([C@H]2CO[C@H](C)C2)c1=O
| 401,497,785 |
FJKCEQDDZUWZKZ-HTQZYQBOSA-N
| 272.732 | 1.905 | 0 | 10 |
CDAE
| null |
CCCc1c(Cl)nc(O)n([C@H]2CO[C@H](C)C2)c1=O
| true |
CCCC1C(C)CC(C)C(C2CCC(C)C2)C1C
|
O=c1ccncn1C1CCOC1
| 272.732 | 68.2348 | 1.9047 | 5 | 1 |
C1COCC[C@H](CN2CC[C@H](CN3CCOCC3)C2)C1
| 2,206,969,798 |
AYMXSAIKALRLPN-HZPDHXFCSA-N
| 282.428 | 1.457 | 0 | 10 |
CDAE
| null |
C1COCC[C@H](CN2CC[C@H](CN3CCOCC3)C2)C1
| true |
C1CCCC(CC2CCC(CC3CCCCC3)C2)CC1
|
C1COCCC(CN2CCC(CN3CCOCC3)C2)C1
| 282.428 | 79.966 | 1.4572 | 4 | 0 |
N=C(NO)[C@H]1CN(C(=O)[C@H]2CC23CCCCC3)CCO1
| 2,156,698,350 |
LDTBZCJFJYDQKE-GHMZBOCLSA-N
| 281.356 | 1.14 | 0 | 10 |
CDAE
| null |
N=C(NO)[C@H]1CN(C(=O)[C@H]2CC23CCCCC3)CCO1
| true |
CCC(C)C1CCCC(C(C)C2CC23CCCCC3)C1
|
O=C(C1CC12CCCCC2)N1CCOCC1
| 281.356 | 72.5939 | 1.14027 | 4 | 3 |
O=C(O)C1CC2(CCN2[C@@H]2CCNCC23CC3)C1
| 2,076,920,196 |
ZTRLTHZKLCBIEI-IQLKVPPVSA-N
| 250.342 | 1.068 | 0 | 10 |
CDAE
| null |
O=C(O)C1CC2(CCN2[C@@H]2CCNCC23CC3)C1
| true |
CC(C)C1CC2(CCC2C2CCCCC23CC3)C1
|
C1CC2(C1)CCN2C1CCNCC12CC2
| 250.342 | 67.3555 | 1.0676 | 3 | 2 |
C[C@@H]1Cc2c(sc(=O)n2CCC(=O)O)[C@@H](C)O1
| 123,447,729 |
ONTAXJZNTMBWFL-RNFRBKRXSA-N
| 257.311 | 1.407 | 0 | 10 |
CDAE
| null |
C[C@@H]1Cc2c(sc(=O)n2CCC(=O)O)[C@@H](C)O1
| true |
CC(C)CCC1C(C)CC2C(C)CC(C)CC12
|
O=c1[nH]c2c(s1)COCC2
| 257.311 | 63.4978 | 1.4067 | 5 | 1 |
CO[C@@H]1CC(CN)(N2CCC[C@H]2C2CC2)C[C@H]1OC
| 2,109,806,543 |
MYYBZCXQWOOVKV-BFHYXJOUSA-N
| 268.401 | 1.382 | 0 | 10 |
CDAE
| null |
CO[C@@H]1CC(CN)(N2CCC[C@H]2C2CC2)C[C@H]1OC
| true |
CCC1CC(CC)(C2CCCC2C2CC2)CC1CC
|
C1CCC(N2CCCC2C2CC2)C1
| 268.401 | 75.0654 | 1.3821 | 4 | 1 |
Cc1cccc([C@@H](O)C(=O)c2nnn(C)c2C)c1F
| 2,094,240,816 |
OBROGSLDGJKGBP-GFCCVEGCSA-N
| 263.272 | 1.487 | 0 | 10 |
CDAE
| null |
Cc1cccc([C@@H](O)C(=O)c2nnn(C)c2C)c1F
| true |
CC1CCCC(C(C)C(C)C2CCC(C)C2C)C1C
|
O=C(Cc1ccccc1)c1c[nH]nn1
| 263.272 | 66.1673 | 1.48734 | 5 | 1 |
C[C@@H]1C[C@@]1(F)CN(C)[C@@](C)(C(=O)O)C1CCOCC1
| 2,347,569,485 |
YCOQOOPZENWNNX-LERXQTSPSA-N
| 273.348 | 1.936 | 0 | 10 |
CDAE
| null |
C[C@@H]1C[C@@]1(F)CN(C)[C@@](C)(C(=O)O)C1CCOCC1
| true |
CC1CC1(C)CC(C)C(C)(C(C)C)C1CCCCC1
|
C1CC(CNCC2CC2)CCO1
| 273.348 | 69.8338 | 1.9362 | 3 | 1 |
C[C@@H]1CCCN(C(=O)[C@@]2(C)CCOC2)[C@H]1CCO
| 687,338,175 |
NHRUAZCOLWMNSJ-DYEKYZERSA-N
| 255.358 | 1.423 | 0 | 10 |
CDAE
| null |
C[C@@H]1CCCN(C(=O)[C@@]2(C)CCOC2)[C@H]1CCO
| true |
CCCC1C(C)CCCC1C(C)C1(C)CCCC1
|
O=C(C1CCOC1)N1CCCCC1
| 255.358 | 69.1448 | 1.4225 | 3 | 1 |
CCN=c1cc(NC[C@@H]2C[C@@H](O)CCO2)c(C)c[nH]1
| 2,137,036,497 |
XLNJJDATNGRZNA-RYUDHWBXSA-N
| 265.357 | 1.196 | 0 | 10 |
CDAE
| null |
CCN=c1cc(NC[C@@H]2C[C@@H](O)CCO2)c(C)c[nH]1
| true |
CCCC1CCC(C)C(CCC2CCCC(C)C2)C1
|
N=c1cc(NCC2CCCCO2)cc[nH]1
| 265.357 | 75.1042 | 1.19552 | 4 | 3 |
C[C@H](CN[C@@H]1C[C@H]2CNC[C@]2(C)C1)N1CCCC1
| 2,052,774,270 |
KEWIASIMAYEMBD-BARDWOONSA-N
| 251.418 | 1.448 | 0 | 10 |
CDAE
| null |
C[C@H](CN[C@@H]1C[C@H]2CNC[C@]2(C)C1)N1CCCC1
| true |
CC(CCC1CC2CCCC2(C)C1)C1CCCC1
|
C1CCN(CCNC2CC3CNCC3C2)C1
| 251.418 | 75.7604 | 1.4484 | 3 | 2 |
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