smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NC(=O)CC1C1=NSC=C1Cl | CC1NC(=O)CC1c1nscc1Cl | false | CC1CC(C)C(C2CCCC2C)C1 | O=C1CC(c2ccsn2)CN1 | 216.693 | 52.0867 | 1.7885 | 3 | 1 | 22 | 41.99 |
CC1=CC(C=C)C2(CNS2(=O)=O)C1 | C=CC1C=C(C)CC12CNS2(=O)=O | false | CCC1CC(C)CC12CCC2(C)C | O=S1(=O)NCC12CC=CC2 | 199.275 | 51.7145 | 0.8104 | 2 | 1 | 26 | 46.17 |
CCC1CC(C=CC)S(=O)(=O)C1O | CC=CC1CC(CC)C(O)S1(=O)=O | false | CCCC1CC(CC)C(C)C1(C)C | O=S1(=O)CCCC1 | 204.291 | 51.9266 | 1.0942 | 3 | 1 | 29 | 54.37 |
CCCC1=C(N)SC(=C1)C(=O)C=O | CCCc1cc(C(=O)C=O)sc1N | false | CCCC1CC(C(C)CC)CC1C | c1ccsc1 | 197.259 | 53.1209 | 1.6644 | 4 | 1 | 24 | 60.16 |
ON=CN1C(=N)SC=C1C=CC#C | C#CC=Cc1csc(=N)n1C=NO | false | CCCCC1CCC(C)C1CCC | N=c1[nH]ccs1 | 193.231 | 51.7072 | 0.94107 | 5 | 2 | 20 | 61.37 |
CC(C)CNCC(C)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)CNCC(C)C | false | CCC(C)(C)C(C)CCCC(C)C | 205.323 | 56.2865 | 1.1788 | 3 | 1 | 32 | 46.17 |
|
CC1CNCC2OS(=O)(=O)NC2=N1 | CC1CNCC2OS(=O)(=O)NC2=N1 | true | CC1CCCC2CC(C)(C)CC2C1 | O=S1(=O)NC2=NCCNCC2O1 | 205.239 | 46.6952 | -1.3902 | 5 | 2 | 24 | 79.79 |
CC(N)(CN)C(=C)C1=CNC(=O)S1 | C=C(c1c[nH]c(=O)s1)C(C)(N)CN | false | CCC(C)(C)C(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 199.279 | 55.6205 | 0.1257 | 4 | 3 | 26 | 84.9 |
NS(=O)(=O)C=C1C2NC2C(O)C1=O | NS(=O)(=O)C=C1C(=O)C(O)C2NC12 | false | CC1C(C)C(CC(C)(C)C)C2CC12 | C=C1C(=O)CC2NC12 | 204.207 | 42.9157 | -2.5572 | 5 | 3 | 21 | 119.4 |
CC1=NC=C2N1C(=O)C1=C2C=CS1 | Cc1ncc2n1C(=O)c1sccc1-2 | false | CC1CCC2C3CCCC3C(C)C12 | O=C1c2sccc2-c2cncn21 | 190.227 | 50.0055 | 1.92192 | 4 | 0 | 19 | 34.89 |
CNC1(C)C2CCC(C2)OS1(=O)=O | CNC1(C)C2CCC(C2)OS1(=O)=O | true | CCC1(C)C2CCC(C2)CC1(C)C | O=S1(=O)CC2CCC(C2)O1 | 205.279 | 48.5985 | 0.4507 | 4 | 1 | 28 | 55.4 |
CC1NN(CCC2CC1N2)C(N)=S | CC1NN(C(N)=S)CCC2CC1N2 | false | CC(C)C1CCC2CC(C2)C(C)C1 | C1CC2CC(CNN1)N2 | 200.311 | 56.0348 | -0.4407 | 3 | 3 | 29 | 53.32 |
CNC(=S)NOCC1(O)C(C)C1C | CNC(=S)NOCC1(O)C(C)C1C | true | CCC(C)CCCC1(C)C(C)C1C | C1CC1 | 204.295 | 54.0232 | 0.0288 | 3 | 3 | 29 | 53.52 |
O=C1NCC11CC=COCS1(=O)=O | O=C1NCC12CC=COCS2(=O)=O | false | CC1CCC12CCCCCC2(C)C | O=C1NCC12CC=COCS2(=O)=O | 203.219 | 44.3695 | -0.8387 | 4 | 1 | 22 | 72.47 |
C=C1CC2(CN2)S(=O)(=O)NN1C=O | C=C1CC2(CN2)S(=O)(=O)NN1C=O | true | CCC1CC(C)(C)C2(CC2)CC1C | C=C1CC2(CN2)S(=O)(=O)NN1 | 203.223 | 44.4492 | -1.5039 | 4 | 2 | 22 | 88.42 |
CCOCC1CC1(C)CS(N)(=O)=O | CCOCC1CC1(C)CS(N)(=O)=O | true | CCCCC1CC1(C)CC(C)(C)C | C1CC1 | 207.295 | 50.6812 | 0.3376 | 3 | 1 | 30 | 69.39 |
O=CC1=C(CC2=CN=CS2)CC=C1 | O=CC1=C(Cc2cncs2)CC=C1 | false | CCC1CCCC1CC1CCCC1 | C1=CCC(Cc2cncs2)=C1 | 191.255 | 52.665 | 2.141 | 3 | 0 | 22 | 29.96 |
NN=C1CC2(CO2)COS(=O)(=O)C1 | NN=C1CC2(CO2)COS(=O)(=O)C1 | true | CCC1CC(C)(C)CCC2(CC2)C1 | N=C1CC2(CO2)COS(=O)(=O)C1 | 206.223 | 44.6612 | -1.1798 | 6 | 1 | 23 | 94.28 |
CC1=C(NSC1=NNC=N)C1CC1 | Cc1c(C2CC2)[nH]sc1=NNC=N | false | CCCCC1CCC(C2CC2)C1C | N=c1cc(C2CC2)[nH]s1 | 196.279 | 52.8641 | 1.27439 | 3 | 3 | 25 | 64.03 |
OC1CC2CC1C1NC(=S)NNC21 | OC1CC2CC1C1NC(=S)NNC21 | true | CC1CCC2C3CC(C)C(C3)C2C1 | S=C1NNC2C3CCC(C3)C2N1 | 199.279 | 51.8019 | -0.8934 | 3 | 4 | 26 | 56.32 |
CC1CON2C1=CCCOS2(=O)=O | CC1CON2C1=CCCOS2(=O)=O | true | CC1CCC2C1CCCCC2(C)C | O=S1(=O)OCCC=C2CCON21 | 205.235 | 44.5268 | 0.4187 | 4 | 0 | 24 | 55.84 |
CC1=C(SC(N)=C1O)N1CC(=O)C1 | Cc1c(N2CC(=O)C2)sc(N)c1O | false | CC1CC(C2CC(C)C(C)C2C)C1 | O=C1CN(c2cccs2)C1 | 198.247 | 52.3532 | 0.73342 | 5 | 2 | 23 | 66.56 |
CCCNN=C(C)C1=NSC(C)=C1 | CCCNN=C(C)c1cc(C)sn1 | false | CCCCCC(C)C1CCC(C)C1 | c1cnsc1 | 197.307 | 57.3557 | 2.17512 | 4 | 1 | 28 | 37.28 |
OCC1OCC2=NNC(=S)NC=C12 | OCC1OCC2=NNC(=S)NC=C21 | false | CCC1CCC2CCC(C)CCC12 | S=C1NC=C2COCC2=NN1 | 199.235 | 51.2132 | -0.9049 | 4 | 3 | 22 | 65.88 |
CONS(=O)(=O)N1CC(N)C1(C)C | CONS(=O)(=O)N1CC(N)C1(C)C | true | CCCC(C)(C)C1CC(C)C1(C)C | C1CNC1 | 209.271 | 47.8249 | -1.1963 | 4 | 2 | 28 | 84.66 |
C=CCC1=CCC2=C(SC=C2)C=C1 | C=CCC1=CCc2ccsc2C=C1 | false | CCCC1CCC2CCCC2CC1 | C1=CCc2ccsc2C=C1 | 188.295 | 59.954 | 3.8199 | 1 | 0 | 25 | 0 |
CC1(C)C2OCC=C2C2=C1C=NS2 | CC1(C)c2cnsc2C2=CCOC21 | false | CC1(C)C2CCCC2C2CCCC21 | C1=C2c3sncc3CC2OC1 | 193.271 | 52.857 | 2.2165 | 3 | 0 | 24 | 22.12 |
O=S1(=O)NC=C2CCC(=CC12)C#N | N#CC1=CC2C(=CNS2(=O)=O)CC1 | false | CCC1CCC2CCC(C)(C)C2C1 | O=S1(=O)NC=C2CCC=CC21 | 196.231 | 46.8565 | 0.41568 | 3 | 1 | 21 | 69.96 |
CNC1C2C(=C)C(NS2(=O)=O)C1=C | C=C1C2NS(=O)(=O)C(C2=C)C1NC | false | CCC1C(C)C2CC(C)(C)C1C2C | C=C1CC2C(=C)C1NS2(=O)=O | 200.263 | 50.7592 | -0.6294 | 3 | 2 | 25 | 58.2 |
CC1CC(=C)N2SN=CC2=NC=N1 | C=C1CC(C)N=CN=C2C=NSN12 | false | CC1CCCC2CCCC2C(C)C1 | C=C1CCN=CN=C2C=NSN12 | 194.263 | 57.068 | 1.6687 | 5 | 0 | 23 | 40.32 |
CC1=NN2C=NC(=O)CCC2=C1Cl | Cc1nn2c(c1Cl)CCC(=O)N=C2 | false | CC1CCC2CC(C)C(C)C2CC1 | O=C1CCc2ccnn2C=N1 | 197.625 | 49.192 | 1.19412 | 3 | 0 | 21 | 47.25 |
CCC1OC=CC(O)C2=NSC=C12 | CCC1OC=CC(O)c2nscc21 | false | CCC1CCCC(C)C2CCCC12 | C1=COCc2csnc2C1 | 197.259 | 50.3308 | 2.1715 | 4 | 1 | 24 | 42.35 |
O=CC1C2CC(CNS1(=O)=O)C=C2 | O=CC1C2C=CC(CNS1(=O)=O)C2 | false | CCC1C2CCC(CCC1(C)C)C2 | O=S1(=O)CC2C=CC(CN1)C2 | 201.247 | 47.5115 | -0.3208 | 3 | 1 | 24 | 63.24 |
N=C1SN=C2C(C=O)C3CCC3N12 | N=c1snc2n1C1CCC1C2C=O | false | CCC1C2CCC2C2C(C)CCC12 | N=c1snc2n1C1CCC1C2 | 195.247 | 46.5247 | 0.67127 | 5 | 1 | 22 | 58.74 |
C=NN=C1CC2OC(=C)C1S2(=O)=O | C=NN=C1CC2OC(=C)C1S2(=O)=O | true | CCCC1CC2CC(C)C1C2(C)C | C=C1OC2CC(=N)C1S2(=O)=O | 200.219 | 48.3218 | 0.1001 | 5 | 0 | 21 | 68.09 |
CN=CN(OCC#N)C1=NC=CS1 | CN=CN(OCC#N)c1nccs1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 196.235 | 50.574 | 1.06278 | 5 | 0 | 21 | 61.51 |
CN1NC(=S)N(O)C2CC1(C)C2N | CN1NC(=S)N(O)C2CC1(C)C2N | true | CC1CC(C)C2(C)CC(C1C)C2C | S=C1NNC2CC(C2)N1 | 202.283 | 51.9076 | -0.7292 | 4 | 3 | 27 | 64.76 |
N=CN1CCC(O1)C1CNC(=S)N1 | N=CN1CCC(C2CNC(=S)N2)O1 | false | CCC1CCC(C2CCC(C)C2)C1 | S=C1NCC(C2CCNO2)N1 | 200.267 | 52.5041 | -0.55433 | 3 | 3 | 25 | 60.38 |
CC(CC#N)CC1=NSC=C1C#C | C#Cc1csnc1CC(C)CC#N | false | CCCC(C)CC1CCCC1CC | c1cnsc1 | 190.271 | 53.147 | 2.21668 | 3 | 0 | 23 | 36.68 |
NC1=NC2(CO)C3C2S(=O)(=O)OC13 | NC1=NC2(CO)C3C1OS(=O)(=O)C32 | false | CCC12CC(C)C3CC(C)(C)C1C32 | O=S1(=O)OC2C=NC3C2C31 | 204.207 | 42.51 | -2.1847 | 6 | 2 | 21 | 101.98 |
CC(=C)N(C(=C)C1CN1)C(=S)NN | C=C(C)N(C(=C)C1CN1)C(=S)NN | false | CCC(C)C(C(C)C)C(C)C1CC1 | C1CN1 | 198.295 | 57.5048 | 0.0557 | 3 | 3 | 27 | 63.23 |
CC1C(CCCCO)NC(=S)N1O | CC1C(CCCCO)NC(=S)N1O | true | CCCCCC1CC(C)C(C)C1C | S=C1NCCN1 | 204.295 | 53.546 | 0.4854 | 3 | 3 | 29 | 55.73 |
CC1=C(C)C(NS(=O)(=O)CN)=CO1 | Cc1occ(NS(=O)(=O)CN)c1C | false | CCC(C)(C)CC1CCC(C)C1C | c1ccoc1 | 204.251 | 49.7789 | 0.55434 | 4 | 2 | 25 | 85.33 |
N#CC1=CC(CO1)NC1=NN=CS1 | N#CC1=CC(Nc2nncs2)CO1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CC(Nc2nncs2)CO1 | 194.219 | 46.9677 | 0.75628 | 6 | 1 | 19 | 70.83 |
CN1C(C#C)C2C=CCS(=O)(=O)C12 | C#CC1C2C=CCS(=O)(=O)C2N1C | false | CCC1C(C)C2C1CCCC2(C)C | O=S1(=O)CC=CC2CNC21 | 197.259 | 50.5888 | -0.1395 | 3 | 0 | 24 | 37.38 |
CN1C2(CC(C=C2)S1(=O)=O)C1CC1 | CN1C2(C3CC3)C=CC(C2)S1(=O)=O | false | CC1C(C)(C)C2CCC1(C1CC1)C2 | O=S1(=O)NC2(C3CC3)C=CC1C2 | 199.275 | 49.6828 | 0.7389 | 2 | 0 | 26 | 37.38 |
NC(=S)NC1CC1CCC1CCN1 | NC(=S)NC1CC1CCC1CCN1 | true | CC(C)CC1CC1CCC1CCC1 | C1CC(CCC2CC2)N1 | 199.323 | 57.4578 | 0.3502 | 2 | 3 | 30 | 50.08 |
C=C1CCCN(C1)C1=CC(=O)NS1 | C=C1CCCN(c2cc(=O)[nH]s2)C1 | false | CC1CCCC(C2CCC(C)C2)C1 | C=C1CCCN(c2cc(=O)[nH]s2)C1 | 196.275 | 55.5267 | 1.5928 | 3 | 1 | 25 | 36.1 |
CCC(C#N)(C(C)=C)C1=CN=CS1 | C=C(C)C(C#N)(CC)c1cncs1 | false | CCC(CC)(C(C)C)C1CCCC1 | c1cscn1 | 192.287 | 54.51 | 2.89058 | 3 | 0 | 25 | 36.68 |
CC#CC(C)C1=NSN=C1C1CO1 | CC#CC(C)c1nsnc1C1CO1 | false | CCCC(C)C1CCCC1C1CC1 | c1nsnc1C1CO1 | 194.259 | 50.467 | 1.7362 | 4 | 0 | 23 | 38.31 |
C1CC(N1)C1C=CC2=CNSC2=N1 | C1=CC(C2CCN2)N=C2SNC=C12 | false | C1CC(C2CCC3CCCC3C2)C1 | C1=CC(C2CCN2)N=C2SNC=C12 | 193.275 | 55.5804 | 0.8205 | 4 | 2 | 24 | 36.42 |
NC(=S)NNC1CC(C1)NCCO | NC(=S)NNC1CC(NCCO)C1 | false | CCCCC1CC(CCC(C)C)C1 | C1CCC1 | 204.299 | 54.9553 | -1.5629 | 4 | 5 | 29 | 82.34 |
NCC(=C)C1N(C=N)C=NS1(=O)=O | C=C(CN)C1N(C=N)C=NS1(=O)=O | false | CCC(C)C1C(CC)CCC1(C)C | O=S1(=O)CNC=N1 | 202.239 | 50.0169 | -0.89183 | 4 | 2 | 23 | 99.61 |
NC1CC23COC=C2S(=O)(=O)NC13 | NC1CC23COC=C2S(=O)(=O)NC13 | true | CC1CC23CCCC2C(C)(C)CC13 | O=S1(=O)NC2CCC23COC=C31 | 202.235 | 44.9039 | -1.123 | 4 | 2 | 23 | 81.42 |
CC(O)(CCNC(=S)NC=N)C=O | CC(O)(C=O)CCNC(=S)NC=N | false | CCCC(C)CCCC(C)(C)CC | 203.267 | 53.8249 | -0.60243 | 4 | 4 | 26 | 85.21 |
|
CC=C1C=NNCC(=O)N1C(N)=S | CC=C1C=NNCC(=O)N1C(N)=S | true | CCC1CCCCC(C)C1C(C)C | C=C1C=NNCC(=O)N1 | 198.251 | 53.8831 | -0.4486 | 4 | 2 | 23 | 70.72 |
CC12CC1OC1C(CC1=O)S2(=O)=O | CC12CC1OC1C(=O)CC1S2(=O)=O | false | CC1CC2C1CC1CC1(C)C2(C)C | O=C1CC2C1OC1CC1S2(=O)=O | 202.231 | 44.0148 | -0.3276 | 4 | 0 | 23 | 60.44 |
CC(C1CC1)C1=NC(N)=NC=C1Cl | CC(c1nc(N)ncc1Cl)C1CC1 | false | CC1CCC(C)C(C(C)C2CC2)C1 | c1cc(CC2CC2)ncn1 | 197.669 | 52.5934 | 2.2257 | 3 | 1 | 25 | 51.8 |
CC12CC(C1)C1=CSC(NCC2)=C1 | CC12CCNc3cc(cs3)C(C1)C2 | false | CC12CCCC3CCC(C3)C(C1)C2 | c1sc2cc1C1CC(CCN2)C1 | 193.315 | 57.5077 | 3.4474 | 2 | 1 | 28 | 12.03 |
O=S1(=O)CN2NC=CC2=NCC=C1 | O=S1(=O)C=CCN=C2C=CNN2C1 | false | CC1(C)CCCCC2CCCC2C1 | O=S1(=O)C=CCN=C2C=CNN2C1 | 199.235 | 49.3435 | -0.3816 | 5 | 1 | 22 | 61.77 |
CN=C1SC(N)=CN1CC=CC=O | CN=c1sc(N)cn1CC=CC=O | false | CCCCCC1CC(C)CC1CC | N=c1[nH]ccs1 | 197.263 | 53.4124 | 0.4174 | 5 | 1 | 24 | 60.38 |
COC12CS(=O)(=O)C(O1)C1C(O)C21 | COC12CS(=O)(=O)C(O1)C1C(O)C12 | false | CCC12CC(C3C(C)C31)C(C)(C)C2 | O=S1(=O)CC2OC1C1CC21 | 206.219 | 41.3866 | -1.2793 | 5 | 1 | 23 | 72.83 |
NCC1=NC(CC(=C)C2CO2)=CS1 | C=C(Cc1csc(CN)n1)C1CO1 | false | CCC1CCC(CC(C)C2CC2)C1 | C=C(Cc1cscn1)C1CO1 | 196.275 | 52.5894 | 1.0993 | 4 | 1 | 25 | 51.44 |
CC(CCC1=CSC(=O)N1)C=NN | CC(C=NN)CCc1csc(=O)[nH]1 | false | CCCC(C)CCC1CCC(C)C1 | O=c1[nH]ccs1 | 199.279 | 55.1041 | 0.9496 | 4 | 2 | 26 | 71.24 |
N=C(C1CCC2=C1SN=N2)N1CC1 | N=C(C1CCc2nnsc21)N1CC1 | false | CC(C1CC1)C1CCC2CCCC21 | N=C(C1CCc2nnsc21)N1CC1 | 194.263 | 50.2707 | 0.86077 | 4 | 1 | 23 | 52.64 |
CNS(=O)(=O)C12CCCCC1(C)O2 | CNS(=O)(=O)C12CCCCC1(C)O2 | true | CCC(C)(C)C12CCCCC1(C)C2 | C1CCC2OC2C1 | 205.279 | 48.6685 | 0.5948 | 3 | 1 | 28 | 58.7 |
CC12CC(C1)CCC1=CC(O2)=CS1 | CC12CC(CCc3cc(cs3)O1)C2 | false | CC12CC3CCC(CCC(C1)C2)C3 | c1sc2cc1OC1CC(CC2)C1 | 194.299 | 54.397 | 3.2418 | 2 | 0 | 27 | 9.23 |
CC(C)=CC1=C(SC=C1O)C=NO | CC(C)=Cc1c(O)csc1C=NO | false | CCCC1CCC(C)C1CC(C)C | c1ccsc1 | 197.259 | 54.6893 | 2.685 | 4 | 2 | 24 | 52.82 |
CC12CCOS(=O)(=O)C3CC1C2N3 | CC12CCOS(=O)(=O)C3CC1C2N3 | true | CC1(C)CCCC2(C)C3CC1CC32 | O=S1(=O)OCCC2C3CC1NC23 | 203.263 | 46.4145 | 0.0606 | 4 | 1 | 26 | 55.4 |
CC(=C)C(OC=C)=CC1=CSC=N1 | C=COC(=Cc1cscn1)C(=C)C | false | CCCC(CC1CCCC1)C(C)C | c1cscn1 | 193.271 | 56.187 | 3.2202 | 3 | 0 | 24 | 22.12 |
CC1NS(=O)(=O)C(=N)C2=CNN=C12 | CC1NS(=O)(=O)C(=N)c2c[nH]nc21 | false | CC1CC(C)(C)C(C)C2CCCC12 | N=C1c2c[nH]nc2CNS1(=O)=O | 200.223 | 45.8869 | -0.27093 | 4 | 3 | 21 | 98.7 |
CNCC1(C)NC(C)=C(C)S1(=O)=O | CNCC1(C)NC(C)=C(C)S1(=O)=O | true | CCCC1(C)CC(C)C(C)C1(C)C | O=S1(=O)C=CNC1 | 204.295 | 52.7612 | 0.1914 | 4 | 2 | 29 | 58.2 |
CN1C(=S)NC(=O)C(=N)C1=C(C)O | CC(O)=C1C(=N)C(=O)NC(=S)N1C | false | CC(C)C1C(C)C(C)CC(C)C1C | C=C1NC(=S)NC(=O)C1=N | 199.235 | 51.5592 | 0.14217 | 4 | 3 | 22 | 76.42 |
CC1=CN2C=CC(Cl)=C2C(=C)CO1 | C=C1COC(C)=Cn2ccc(Cl)c21 | false | CC1CCC(C)C2C(C)CCC2C1 | C=C1COC=Cn2cccc21 | 195.649 | 54.375 | 3.0032 | 2 | 0 | 23 | 14.16 |
CC12CC1NNC1=C(SC=C1)N=N2 | CC12CC1NNc1ccsc1N=N2 | false | CC12CCC3CCCC3CCC1C2 | c1cc2c(s1)N=NC1CC1NN2 | 194.263 | 52.4034 | 2.2929 | 5 | 2 | 23 | 48.78 |
CN(NC1=CC2=C(S1)C=CO2)C=N | CN(C=N)Nc1cc2occc2s1 | false | CCC(C)CC1CC2CCCC2C1 | c1cc2sccc2o1 | 195.247 | 54.2604 | 2.36007 | 4 | 2 | 22 | 52.26 |
NC(=O)C=NNCC1=CSC=C1O | NC(=O)C=NNCc1cscc1O | false | CC(C)CCCCC1CCCC1C | c1ccsc1 | 199.235 | 50.5099 | 0.0144 | 5 | 3 | 22 | 87.71 |
OCC1C=CC2OS(=O)(=O)C(O)C12 | O=S1(=O)OC2C=CC(CO)C2C1O | false | CCC1CCC2CC(C)(C)C(C)C12 | O=S1(=O)CC2CC=CC2O1 | 206.219 | 43.0054 | -1.1721 | 5 | 2 | 23 | 83.83 |
COC12CNS(=O)(=O)C1ON=C2C | COC12CNS(=O)(=O)C1ON=C2C | true | CCC12CCC(C)(C)C1CCC2C | O=S1(=O)NCC2C=NOC21 | 206.223 | 44.6445 | -0.9632 | 5 | 1 | 23 | 76.99 |
CCN1C(C)=C(OC=C)SC1=NO | C=COc1sc(=NO)n(CC)c1C | false | CCCC1CC(CC)C(CC)C1C | N=c1[nH]ccs1 | 200.263 | 50.8945 | 1.69012 | 5 | 1 | 25 | 46.75 |
CC(C)NC(CO)(C#C)S(N)(=O)=O | C#CC(CO)(NC(C)C)S(N)(=O)=O | false | CCC(CC)(CC(C)C)C(C)(C)C | 206.267 | 50.0287 | -1.4053 | 4 | 3 | 27 | 92.42 |
|
CC1(C=C)C(C=C)N(C(N)=S)C1=O | C=CC1N(C(N)=S)C(=O)C1(C)C=C | false | CCC1C(C(C)C)C(C)C1(C)CC | O=C1CCN1 | 196.275 | 55.9204 | 0.8191 | 2 | 1 | 25 | 46.33 |
O=S1(=O)OC2CC1=COCC#CC2 | O=S1(=O)OC2CC#CCOC=C1C2 | false | CC1(C)CC2CCCCCCC1C2 | O=S1(=O)OC2CC#CCOC=C1C2 | 200.215 | 44.8378 | 0.3702 | 4 | 0 | 21 | 52.6 |
OCCS(=O)(=O)CCC1=NSC=N1 | O=S(=O)(CCO)CCc1ncsn1 | false | CCCC(C)(C)CCC1CCCC1 | c1ncsn1 | 222.291 | 49.3526 | -0.5123 | 6 | 1 | 23 | 80.15 |
CNCC(N)C1=C(Cl)C(N)=C(O)O1 | CNCC(N)c1oc(O)c(N)c1Cl | false | CCCC(C)C1CC(C)C(C)C1C | c1ccoc1 | 205.645 | 50.6503 | 0.44 | 5 | 4 | 25 | 97.44 |
NC1C2NNC(=S)NCC2C1C#C | C#CC1C(N)C2NNC(=S)NCC12 | false | CCC1C(C)C2CCC(C)CCC12 | S=C1NCC2CCC2NN1 | 196.279 | 54.4485 | -1.4562 | 3 | 4 | 25 | 62.11 |
NCC1=COCC1(C#C)S(O)(=O)=O | C#CC1(S(=O)(=O)O)COC=C1CN | false | CCC1CCCC1(CC)C(C)(C)C | C1=COCC1 | 203.219 | 46.202 | -0.881 | 4 | 2 | 22 | 89.62 |
CNC1C=CN2SC(=O)C(C#N)=C12 | CNC1C=Cn2sc(=O)c(C#N)c21 | false | CCC1CCC2CC(C)C(CC)C12 | O=c1cc2n(s1)C=CC2 | 193.231 | 50.4247 | 0.52628 | 5 | 1 | 20 | 57.82 |
NN=COC1=CCC(=C1)S(N)(=O)=O | NN=COC1=CCC(S(N)(=O)=O)=C1 | false | CCCCC1CCC(C(C)(C)C)C1 | C1=CCC=C1 | 203.223 | 47.6546 | -0.635 | 5 | 2 | 22 | 107.77 |
CN=C1SC2=C(CN(O2)C=N)N1C | CN=c1sc2c(n1C)CN(C=N)O2 | false | CCC1CC2CC(CC)C(C)C2C1 | N=c1[nH]c2c(s1)ONC2 | 198.251 | 49.7317 | 0.33357 | 5 | 1 | 23 | 53.61 |
NC1=CN2CS(=O)(=O)NC=CC2=C1 | Nc1cc2n(c1)CS(=O)(=O)NC=C2 | false | CC1CC2CCCC(C)(C)CC2C1 | O=S1(=O)Cn2cccc2C=CN1 | 199.235 | 49.9339 | -0.0685 | 4 | 2 | 22 | 77.12 |
CCC=CC(OC=C)S(=O)(=O)CC | C=COC(C=CCC)S(=O)(=O)CC | false | CCCCC(CCC)C(C)(C)CC | 204.291 | 53.9618 | 1.8735 | 3 | 0 | 29 | 43.37 |
|
CC1C2C(COS2(=O)=O)C1(C)C=C | C=CC1(C)C(C)C2C1COS2(=O)=O | false | CCC1(C)C(C)C2C1CCC2(C)C | O=S1(=O)OCC2CCC21 | 202.275 | 49.6178 | 1.1732 | 3 | 0 | 27 | 43.37 |
CC1C(C2=NSC=C12)C1=CCOC1 | CC1c2csnc2C1C1=CCOC1 | false | CC1C2CCCC2C1C1CCCC1 | C1=C(C2Cc3csnc32)COC1 | 193.271 | 52.172 | 2.3004 | 3 | 0 | 24 | 22.12 |
CC1=C(C(=NO)C#C)C(=NS1)C#C | C#CC(=NO)c1c(C#C)nsc1C | false | CCC(CC)C1C(C)CCC1CC | c1cnsc1 | 190.227 | 51.9425 | 1.24432 | 4 | 1 | 19 | 45.48 |
CCN(C)C1=C(Cl)C(Cl)=C(N)N1N | CCN(C)c1c(Cl)c(Cl)c(N)n1N | false | CCC(C)C1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 223.107 | 57.9588 | 1.547 | 4 | 2 | 25 | 60.21 |
CN=C1SC(C#N)=C(CC=C)N1O | C=CCc1c(C#N)sc(=NC)n1O | false | CCCC1C(CC)CC(CC)C1C | N=c1[nH]ccs1 | 195.247 | 49.5965 | 0.91758 | 5 | 1 | 22 | 61.31 |
CC#CCNC1=C(Cl)C(N)=CN1N | CC#CCNc1c(Cl)c(N)cn1N | false | CCCCCC1C(C)CC(C)C1C | c1cc[nH]c1 | 198.657 | 55.9445 | 0.8727 | 4 | 3 | 24 | 69 |
OC1CN(C(=O)NCC=C)S1(=O)=O | C=CCNC(=O)N1CC(O)S1(=O)=O | false | CCCCC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 206.223 | 45.2283 | -1.1542 | 4 | 2 | 23 | 86.71 |
CC1N(C)N2C=NC(=O)C2S1(=O)=O | CC1N(C)N2C=NC(=O)C2S1(=O)=O | true | CC1CCC2C(C)C(C)C(C)(C)C12 | O=C1N=CN2NCS(=O)(=O)C12 | 203.223 | 45.2708 | -1.1958 | 5 | 0 | 22 | 70.05 |
Subsets and Splits