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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1CC(CCC=C1)C1=CSC=C1 | C=C1C=CCCC(c2ccsc2)C1 | false | CC1CCCCC(C2CCCC2)C1 | C=C1C=CCCC(c2ccsc2)C1 | 190.311 | 59.191 | 4.128 | 1 | 0 | 27 | 0 |
NC1=C2C=C(C#N)N(O)N2C=C1Cl | N#Cc1cc2c(N)c(Cl)cn2n1O | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2cc[nH]n2c1 | 196.597 | 46.7089 | 1.08538 | 5 | 2 | 18 | 79.38 |
CN1C(C#C)C(=N)NN(C=C)C1=S | C#CC1C(=N)NN(C=C)C(=S)N1C | false | CCC1CC(C)C(CC)C(C)C1C | N=C1CNC(=S)NN1 | 194.263 | 55.8804 | 0.14587 | 2 | 2 | 23 | 42.36 |
CC1CC2(CC1S(=O)(=O)NC2)C=C | C=CC12CNS(=O)(=O)C(C1)C(C)C2 | false | CCC12CCC(C)(C)C(C1)C(C)C2 | O=S1(=O)NCC2CCC1C2 | 201.291 | 51.7385 | 0.8903 | 2 | 1 | 28 | 46.17 |
O=C1COC=CCC2CNC(=S)N12 | O=C1COC=CCC2CNC(=S)N12 | true | CC1CCCCCC2CCC(C)C12 | O=C1COC=CCC2CNC(=S)N12 | 198.247 | 50.9437 | 0.0057 | 3 | 1 | 23 | 41.57 |
CC1=NSC=C1N1CCC(C1)C#N | Cc1nscc1N1CCC(C#N)C1 | false | CCC1CCC(C2CCCC2C)C1 | c1nscc1N1CCCC1 | 193.275 | 52.784 | 1.8014 | 4 | 0 | 24 | 39.92 |
CC1=CN(NC(CN)CO)C(=O)S1 | Cc1cn(NC(CN)CO)c(=O)s1 | false | CCC(CC)CC1CC(C)CC1C | O=c1[nH]ccs1 | 203.267 | 52.6049 | -0.91868 | 6 | 3 | 26 | 80.28 |
NS(=O)(=O)CC1=NC(OC=C)=CS1 | C=COc1csc(CS(N)(=O)=O)n1 | false | CCCC1CCC(CC(C)(C)C)C1 | c1cscn1 | 220.275 | 49.7502 | 0.4539 | 5 | 1 | 21 | 82.28 |
CC1=CC2=C(NNC1=N)C(Cl)=CN2 | CC1=Cc2[nH]cc(Cl)c2NNC1=N | false | CC1CCC2C(C)CCC2CC1C | N=C1C=Cc2[nH]ccc2NN1 | 196.641 | 53.9388 | 1.97877 | 2 | 4 | 22 | 63.7 |
NCC1=CS(=O)(=O)NC2=CCCN12 | NCC1=CS(=O)(=O)NC2=CCCN12 | true | CCC1CC(C)(C)CC2CCCC12 | O=S1(=O)C=CN2CCC=C2N1 | 201.251 | 48.5989 | -0.7334 | 4 | 2 | 24 | 75.43 |
CC1C2C(C)N(CS(=O)(=O)N12)N=C | C=NN1CS(=O)(=O)N2C(C)C2C1C | false | CCC1CC(C)(C)C2C(C)C2C1C | O=S1(=O)CNCC2CN21 | 203.267 | 49.7258 | -0.3339 | 4 | 0 | 26 | 52.75 |
CCN(C(C)C(N)=O)C(=S)N1CC1 | CCN(C(=S)N1CC1)C(C)C(N)=O | false | CCC(C(C)C(C)C)C(C)C1CC1 | C1CN1 | 201.295 | 55.2074 | -0.2174 | 2 | 1 | 28 | 49.34 |
CC12CCCCC1CC(O)S2(=O)=O | CC12CCCCC1CC(O)S2(=O)=O | true | CC1CC2CCCCC2(C)C1(C)C | O=S1(=O)CCC2CCCCC21 | 204.291 | 49.9066 | 1.0722 | 3 | 1 | 29 | 54.37 |
CCN1NC(C)CC=C(C)S1(=O)=O | CCN1NC(C)CC=C(C)S1(=O)=O | true | CCC1CC(C)CCC(C)C1(C)C | O=S1(=O)C=CCCNN1 | 204.295 | 52.2715 | 0.8387 | 3 | 1 | 29 | 49.41 |
CNC1=NC(CC2CCC2N)=CS1 | CNc1nc(CC2CCC2N)cs1 | false | CCC1CCC(CC2CCC2C)C1 | c1nc(CC2CCC2)cs1 | 197.307 | 56.0641 | 1.4646 | 4 | 2 | 28 | 50.94 |
CNC1=NC=C2N1C(=C)CS2(=O)=O | C=C1CS(=O)(=O)c2cnc(NC)n21 | false | CCC1CCC2C1C(C)CC2(C)C | C=C1CS(=O)(=O)c2cncn21 | 199.235 | 49.1565 | 0.1828 | 5 | 1 | 22 | 63.99 |
C=C1CCC(C1)C1=CC(C=O)=CS1 | C=C1CCC(c2cc(C=O)cs2)C1 | false | CCC1CCC(C2CCC(C)C2)C1 | C=C1CCC(c2cccs2)C1 | 192.283 | 55.4385 | 3.3843 | 2 | 0 | 25 | 17.07 |
CC1=CSC=C1C1=CN(N)C(=N)N1 | Cc1cscc1-c1cn(N)c(=N)[nH]1 | false | CC1CC(C2CCCC2C)CC1C | N=c1[nH]cc(-c2ccsc2)[nH]1 | 194.263 | 52.8378 | 1.04639 | 4 | 3 | 23 | 70.59 |
CC1C2C=COC=CCS(=O)(=O)C12 | CC1C2C=COC=CCS(=O)(=O)C12 | true | CC1C2CCCCCCC(C)(C)C12 | O=S1(=O)CC=COC=CC2CC21 | 200.259 | 49.5938 | 1.0933 | 3 | 0 | 25 | 43.37 |
CON1C(=NC2=C1SC=C2)C(C)=O | COn1c(C(C)=O)nc2ccsc21 | false | CCC1C(C(C)C)CC2CCCC21 | c1nc2ccsc2[nH]1 | 196.231 | 50.1185 | 1.3588 | 5 | 0 | 21 | 44.12 |
CC1C2(CC(O)C(O2)S1(=O)=O)C#C | C#CC12CC(O)C(O1)S(=O)(=O)C2C | false | CCC12CC(C)C(C1)C(C)(C)C2C | O=S1(=O)CC2CCC1O2 | 202.231 | 45.4426 | -0.7174 | 4 | 1 | 23 | 63.6 |
CC(CO)C1=CCC2=NSC(O)=C12 | CC(CO)C1=CCc2nsc(O)c21 | false | CCC(C)C1CCC2CCC(C)C21 | C1=Cc2csnc2C1 | 197.259 | 51.7096 | 1.4166 | 4 | 2 | 24 | 53.35 |
NC(=S)N1CC(=C)C(C=C)=CC1=O | C=CC1=CC(=O)N(C(N)=S)CC1=C | false | CCC1CC(C)C(C(C)C)CC1C | C=C1C=CC(=O)NC1 | 194.259 | 55.9184 | 0.7408 | 2 | 1 | 23 | 46.33 |
CCC(C)C(CN(C)C)NC(N)=S | CCC(C)C(CN(C)C)NC(N)=S | true | CCC(C)C(CC(C)C)CC(C)C | 203.355 | 61.7181 | 0.7959 | 2 | 2 | 34 | 41.29 | |
CS(=O)(=O)C1C2CC2CC1C=NO | CS(=O)(=O)C1C(C=NO)CC2CC21 | false | CCCC1CC2CC2C1C(C)(C)C | C1CC2CC2C1 | 203.263 | 48.6143 | 0.5156 | 4 | 1 | 26 | 66.73 |
OC1CS(=O)(=O)C1C1(O)CC1C#N | N#CC1CC1(O)C1C(O)CS1(=O)=O | false | CCC1CC1(C)C1C(C)CC1(C)C | O=S1(=O)CCC1C1CC1 | 203.219 | 42.2514 | -1.58112 | 5 | 2 | 22 | 98.39 |
CCOS(=O)(=O)NNCC=CC#N | CCOS(=O)(=O)NNCC=CC#N | true | CCCCCCCC(C)(C)CCC | 205.239 | 46.4372 | -0.55832 | 5 | 2 | 24 | 91.22 | |
CC#CCCC1=C(O)C=C(S1)C#C | C#Cc1cc(O)c(CCC#CC)s1 | false | CCCCCC1CC(CC)CC1C | c1ccsc1 | 190.267 | 55.6898 | 2.3909 | 2 | 1 | 23 | 20.23 |
CCNC1=CSC2=C1C=C(C)C2N | CCNc1csc2c1C=C(C)C2N | false | CCCC1CCC2C(C)C(C)CC12 | C1=Cc2ccsc2C1 | 194.303 | 59.0621 | 2.5966 | 3 | 2 | 27 | 38.05 |
CC=C1C(=O)NN2N=C(N)C(Cl)=C12 | CC=c1c(=O)[nH]n2nc(N)c(Cl)c12 | false | CCC1C(C)CC2CC(C)C(C)C21 | C=c1c(=O)[nH]n2nccc12 | 198.613 | 50.5921 | -0.2225 | 4 | 2 | 20 | 76.18 |
CC(O)C=C1OCC2=C1SN=C2C | Cc1nsc2c1COC2=CC(C)O | false | CC(C)CC1CCC2C(C)CCC12 | C=C1OCc2cnsc21 | 197.259 | 51.2978 | 1.70342 | 4 | 1 | 24 | 42.35 |
CC(C)(C)C(=O)C1=NSC=C1C#N | CC(C)(C)C(=O)c1nscc1C#N | false | CCC1CCCC1C(C)C(C)(C)C | c1cnsc1 | 194.259 | 50.6145 | 2.24358 | 4 | 0 | 23 | 53.75 |
NC1=NOC2=C1CC1=C2C(=O)SN1 | Nc1noc2c1Cc1[nH]sc(=O)c1-2 | false | CC1CCC2C1CC1CCC(C)C12 | O=c1s[nH]c2c1-c1oncc1C2 | 195.203 | 47.6551 | 0.5778 | 5 | 2 | 18 | 84.91 |
CN(C)CC1(N)CCNNS1(=O)=O | CN(C)CC1(N)CCNNS1(=O)=O | true | CC(C)CC1(C)CCCCC1(C)C | O=S1(=O)CCCNN1 | 208.287 | 50.1476 | -1.9693 | 5 | 3 | 29 | 87.46 |
CC#CCNC1=CC=C(C)C=C1Cl | CC#CCNc1ccc(C)cc1Cl | false | CCCCCC1CCC(C)CC1C | c1ccccc1 | 193.677 | 58.1287 | 3.08362 | 1 | 1 | 25 | 12.03 |
OC1CC(=C)N2C1=NC(=O)S2(=O)=O | C=C1CC(O)C2=NC(=O)S(=O)(=O)N12 | false | CC1CC(C)C2C1CC(C)C2(C)C | C=C1CCC2=NC(=O)S(=O)(=O)N12 | 202.191 | 43.3536 | -0.5714 | 4 | 1 | 19 | 87.04 |
CCS(=O)(=O)CCOC1=NNCC1 | CCS(=O)(=O)CCOC1=NNCC1 | true | CCC(C)(C)CCCC1CCCC1 | C1=NNCC1 | 206.267 | 50.3345 | -0.2555 | 5 | 1 | 27 | 67.76 |
CC1CON(CC=C)C(=S)NC1=C | C=CCN1OCC(C)C(=C)NC1=S | false | CCCC1CCC(C)C(C)CC1C | C=C1CCONC(=S)N1 | 198.291 | 56.8927 | 1.4439 | 2 | 1 | 27 | 24.5 |
CC1=C(NC=N)C(=O)N(CCN)S1 | Cc1sn(CCN)c(=O)c1NC=N | false | CCCC1CC(C)C(CCC)C1C | O=c1ccs[nH]1 | 200.267 | 54.7768 | 0.19589 | 5 | 3 | 25 | 83.9 |
OC1=CN(C(C=C)=CC=C)C(=N)S1 | C=CC=C(C=C)n1cc(O)sc1=N | false | CCCC(CC)C1CC(C)CC1C | N=c1[nH]ccs1 | 194.259 | 54.4955 | 1.94757 | 4 | 2 | 23 | 49.01 |
CCS(=O)(=O)NC(C)CNCCO | CCS(=O)(=O)NC(C)CNCCO | true | CCCCCC(C)CC(C)(C)CC | 210.299 | 52.014 | -1.1039 | 4 | 3 | 31 | 78.43 | |
NN1C2=C(CC=NNC1=S)C=CC2 | NN1C(=S)NN=CCC2=C1CC=C2 | false | CC1CCCCC2CCCC2C1C | S=C1NN=CCC2=C(CC=C2)N1 | 194.263 | 55.6521 | 0.6401 | 3 | 2 | 23 | 53.65 |
CC(CCCN)NC1=NSN=C1C | Cc1nsnc1NC(C)CCCN | false | CCCCC(C)CC1CCCC1C | c1cnsn1 | 200.311 | 56.0191 | 1.38582 | 5 | 2 | 29 | 63.83 |
CC1C(N)C(O)CC1C1=NN=CS1 | CC1C(c2nncs2)CC(O)C1N | false | CC1CC(C2CCCC2)C(C)C1C | c1nnc(C2CCCC2)s1 | 199.279 | 50.4132 | 0.3497 | 5 | 2 | 26 | 72.03 |
CC1(O)C2CNC1(C)S(=O)(=O)C2=O | CC1(O)C2CNC1(C)S(=O)(=O)C2=O | true | CC1C2CCC(C)(C1(C)C)C2(C)C | O=C1C2CNC(C2)S1(=O)=O | 205.235 | 44.4483 | -1.372 | 5 | 2 | 24 | 83.47 |
CCN1C2CC2(N)CC1S(O)(=O)=O | CCN1C2CC2(N)CC1S(=O)(=O)O | false | CCC1C(C(C)(C)C)CC2(C)CC12 | C1CC2CC2N1 | 206.267 | 47.657 | -0.6043 | 4 | 2 | 27 | 83.63 |
CC12C=CCS(=O)(=O)C1C2C(N)=O | CC12C=CCS(=O)(=O)C1C2C(N)=O | true | CC(C)C1C2C(C)(C)CCCC12C | O=S1(=O)CC=CC2CC21 | 201.247 | 47.5062 | -0.539 | 3 | 1 | 24 | 77.23 |
CC1=CC2=C(O1)C(C=C)=C(S2)C#C | C#Cc1sc2cc(C)oc2c1C=C | false | CCC1CC2CC(C)CC2C1CC | c1cc2sccc2o1 | 188.251 | 56.854 | 3.42702 | 2 | 0 | 21 | 13.14 |
CNC1C=C(CN)C=COS1(=O)=O | CNC1C=C(CN)C=COS1(=O)=O | true | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)CC=CC=CO1 | 204.251 | 49.1299 | -0.7093 | 5 | 2 | 25 | 81.42 |
S=C1NNC2C(C#N)C2N1N1CC1 | N#CC1C2NNC(=S)N(N3CC3)C12 | false | CCC1C2CCC(C)C(C3CC3)C12 | S=C1NNC2CC2N1N1CC1 | 195.251 | 48.9604 | -1.19772 | 4 | 2 | 22 | 54.1 |
CC1(CO)C(O)C(N)C1NC(N)=S | CC1(CO)C(O)C(N)C1NC(N)=S | true | CCC1(C)C(C)C(C)C1CC(C)C | C1CCC1 | 205.283 | 52.8841 | -2.1114 | 4 | 5 | 28 | 104.53 |
O=S1(=O)CC2NC2C=C(C1)C1CC1 | O=S1(=O)CC(C2CC2)=CC2NC2C1 | false | CC1(C)CC(C2CC2)CC2CC2C1 | O=S1(=O)CC(C2CC2)=CC2NC2C1 | 199.275 | 50.1725 | 0.0916 | 3 | 1 | 26 | 56.08 |
CC1=CC(C)=CC2=NN=C(CO1)S2 | CC1=Cc2nnc(s2)COC(C)=C1 | false | CC1CCC2CCC(CC(C)C1)C2 | C1=COCc2nnc(s2)C=C1 | 194.259 | 52.106 | 2.3754 | 4 | 0 | 23 | 35.01 |
CC1CNS(=O)(=O)CC11CC(N)C1 | CC1CNS(=O)(=O)CC12CC(N)C2 | false | CC1CC2(C1)CC(C)(C)CCC2C | O=S1(=O)CC2(CCC2)CCN1 | 204.295 | 50.5959 | -0.337 | 3 | 2 | 29 | 72.19 |
CN=C1N(C)N(C)C(C2CO2)=C1Cl | CN=c1c(Cl)c(C2CO2)n(C)n1C | false | CCC1C(C)C(C)C(C2CC2)C1C | N=c1cc(C2CO2)[nH][nH]1 | 201.657 | 49.574 | 0.6188 | 4 | 0 | 25 | 34.75 |
CC1C2N(C)C(C1=C(C)C)S2(=O)=O | CC(C)=C1C(C)C2N(C)C1S2(=O)=O | false | CC(C)C1C(C)C2C(C)C1C2(C)C | C=C1CC2NC1S2(=O)=O | 201.291 | 51.7968 | 0.9849 | 3 | 0 | 28 | 37.38 |
CCN1CC1C1=C(O)SC(O1)=NN | CCN1CC1c1oc(=NN)sc1O | false | CCC1CC(C)C(C2CC2CC)C1 | N=c1oc(C2CN2)cs1 | 201.251 | 47.9882 | 0.1977 | 6 | 2 | 24 | 74.76 |
OCC1=CC=C2SN(N=C)C(=N)N12 | C=Nn1sc2ccc(CO)n2c1=N | false | CCC1CC2CCC(CC)C2C1C | N=c1[nH]sc2cccn12 | 196.235 | 49.9885 | 0.23777 | 6 | 2 | 21 | 65.78 |
C=C1NS(=O)(=O)CN2CCC12C#C | C#CC12CCN1CS(=O)(=O)NC2=C | false | CCC12CCC1CC(C)(C)CC2C | C=C1NS(=O)(=O)CN2CCC12 | 198.247 | 48.9495 | -0.5317 | 3 | 1 | 23 | 49.41 |
CC1OCCC(C(=C)C=O)S1(=O)=O | C=C(C=O)C1CCOC(C)S1(=O)=O | false | CCC(C)C1CCCC(C)C1(C)C | O=S1(=O)CCCOC1 | 204.247 | 47.9428 | 0.2912 | 4 | 0 | 25 | 60.44 |
CCC1CC(CN)S(=O)(=O)N(C)O1 | CCC1CC(CN)S(=O)(=O)N(C)O1 | true | CCC1CC(C)C(C)(C)C(CC)C1 | O=S1(=O)CCCON1 | 208.283 | 49.3062 | -0.3108 | 4 | 1 | 29 | 72.63 |
N1C2C1C1C3NC2C1C1=C3SC=C1 | c1cc2c(s1)C1NC3C4NC4C1C23 | false | C1CC2C(C1)C1C3CC2C1C1CC13 | c1cc2c(s1)C1NC3C4NC4C1C23 | 190.271 | 50.9264 | 0.8284 | 3 | 2 | 23 | 33.97 |
CCC1=NNC(=S)N2CC(O)C2C1 | CCC1=NNC(=S)N2CC(O)C2C1 | true | CCC1CCC(C)C2CC(C)C2C1 | S=C1NN=CCC2CCN12 | 199.279 | 54.5775 | 0.0757 | 3 | 2 | 26 | 47.86 |
CN1SC(=NO)C2=C1C1NC1CN2 | Cn1sc(=NO)c2c1C1NC1CN2 | false | CCC1CC(C)C2C1CCC1CC12 | N=c1s[nH]c2c1NCC1NC21 | 198.251 | 48.7939 | -0.1851 | 6 | 3 | 23 | 71.49 |
CC(=O)CCNC(=S)NN=CC#N | CC(=O)CCNC(=S)NN=CC#N | true | CCCCCC(C)CCCC(C)C | 198.251 | 53.1394 | -0.06102 | 4 | 2 | 23 | 77.28 | |
CC(CC#N)(C#C)N1C=CSC1=N | C#CC(C)(CC#N)n1ccsc1=N | false | CCCC(C)(CC)C1CCCC1C | N=c1[nH]ccs1 | 191.259 | 50.8747 | 1.29115 | 4 | 1 | 22 | 52.57 |
CC1OC1C1=C2NCCCC2=NS1 | CC1OC1c1snc2c1NCCC2 | false | CC1CC1C1CCC2CCCCC21 | C1CNc2c(nsc2C2CO2)C1 | 196.275 | 52.2127 | 1.961 | 4 | 1 | 25 | 37.45 |
NC(=O)C1=CS(=O)(=O)NC2CC2N1 | NC(=O)C1=CS(=O)(=O)NC2CC2N1 | true | CC(C)C1CC2CC2CC(C)(C)C1 | O=S1(=O)C=CNC2CC2N1 | 203.223 | 44.6616 | -2.0234 | 4 | 3 | 22 | 101.29 |
CC1OC1C1CC1C1=CC=C(C)S1 | Cc1ccc(C2CC2C2OC2C)s1 | false | CC1CCC(C2CC2C2CC2C)C1 | c1csc(C2CC2C2CO2)c1 | 194.299 | 54.239 | 2.94732 | 2 | 0 | 27 | 12.53 |
C=CC1=COS(=O)(=O)CC(=C)OC1 | C=CC1=COS(=O)(=O)CC(=C)OC1 | true | CCC1CCC(C)CC(C)(C)CC1 | C=C1CS(=O)(=O)OC=CCO1 | 202.231 | 48.2438 | 0.9466 | 4 | 0 | 23 | 52.6 |
NC(=N)C1=CSC=C1C1=NOC=C1 | N=C(N)c1cscc1-c1ccon1 | false | CC(C)C1CCCC1C1CCCC1 | c1cc(-c2ccsc2)no1 | 193.231 | 50.8321 | 1.68717 | 4 | 2 | 20 | 75.9 |
CC(C#C)S(=O)(=O)C1(C)CC1C#N | C#CC(C)S(=O)(=O)C1(C)CC1C#N | false | CCC(C)C(C)(C)C1(C)CC1CC | C1CC1 | 197.259 | 49.3398 | 0.72508 | 3 | 0 | 24 | 57.93 |
CNN=CC(CCS(N)(=O)=O)NC | CNN=CC(CCS(N)(=O)=O)NC | true | CCCCC(CC)CCC(C)(C)C | 208.287 | 52.9906 | -1.5418 | 5 | 3 | 29 | 96.58 | |
COCC1=C(N)OCC(=C)S1(=O)=O | C=C1COC(N)=C(COC)S1(=O)=O | false | CCCC1C(C)CCC(C)C1(C)C | C=C1COC=CS1(=O)=O | 205.235 | 47.1012 | -0.2807 | 5 | 1 | 24 | 78.62 |
NC1=NSC(=N1)C1=COC2CC2O1 | Nc1nsc(C2=COC3CC3O2)n1 | false | CC1CCC(C2CCC3CC3C2)C1 | C1=C(c2ncns2)OC2CC2O1 | 197.219 | 46.6614 | 0.6064 | 6 | 1 | 20 | 70.26 |
C=C(C#N)C1=CSN=C1CNC=N | C=C(C#N)c1csnc1CNC=N | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 192.247 | 52.3844 | 1.37655 | 4 | 2 | 21 | 72.56 |
OC1C2NCCC2=CC2=NSC=C12 | OC1c2csnc2C=C2CCNC21 | false | CC1C2CCCC2CC2CCCC21 | C1=C2CCNC2Cc2csnc21 | 194.259 | 51.4585 | 0.9354 | 4 | 2 | 23 | 45.15 |
CCC=NN=CS(=O)(=O)C(O)C#N | CCC=NN=CS(=O)(=O)C(O)C#N | true | CCCCCCC(C)(C)C(C)CC | 203.223 | 47.8146 | -0.33272 | 6 | 1 | 22 | 102.88 | |
ON=CN1CCC1C1=C(Cl)C=CN1 | ON=CN1CCC1c1[nH]ccc1Cl | false | CCCC1CCC1C1CCCC1C | c1c[nH]c(C2CCN2)c1 | 199.641 | 50.1452 | 1.8324 | 2 | 2 | 23 | 51.62 |
O=C1NCC11C2OC2C2=NSN=C12 | O=C1NCC12c1nsnc1C1OC12 | false | CC1CCC12C1CCCC1C1CC12 | O=C1NCC12c1nsnc1C1OC12 | 195.203 | 42.2107 | -0.6408 | 5 | 1 | 18 | 67.41 |
CCC1=C(SC=C1)C(CN)OC=C | C=COC(CN)c1sccc1CC | false | CCCC(CC)C1CCCC1CC | c1ccsc1 | 197.303 | 56.7744 | 2.4704 | 3 | 1 | 28 | 35.25 |
COC(C=CCN)=CC1=CSN=N1 | COC(C=CCN)=Cc1csnn1 | false | CCCCC(CC)CC1CCCC1 | c1csnn1 | 197.263 | 53.0894 | 1.0403 | 5 | 1 | 24 | 61.03 |
O=CN1CC2CCCN=C2NC1=S | O=CN1CC2CCCN=C2NC1=S | true | CCC1CC2CCCCC2CC1C | S=C1NCC2CCCN=C2N1 | 197.263 | 53.5297 | 0.1414 | 3 | 1 | 24 | 44.7 |
NCC(=C)C1=C(C=CS1)C#CC#C | C#CC#Cc1ccsc1C(=C)CN | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 187.267 | 58.1184 | 1.7047 | 2 | 1 | 22 | 26.02 |
CNNC(=S)NN=C(C=O)C1CC1 | CNNC(=S)NN=C(C=O)C1CC1 | true | CCCC(C)CCC(CC)C1CC1 | C1CC1 | 200.267 | 54.1521 | -0.4502 | 4 | 3 | 25 | 65.52 |
CC(O)(C1OCC1O)C1=CSC=N1 | CC(O)(c1cscn1)C1OCC1O | false | CC1CCC1C(C)(C)C1CCCC1 | c1nc(CC2CCO2)cs1 | 201.247 | 47.4316 | 0.1103 | 5 | 2 | 24 | 62.58 |
CC1C(CC(=C)C1O)NC(=S)NN | C=C1CC(NC(=S)NN)C(C)C1O | false | CCC(C)CC1CC(C)C(C)C1C | C=C1CCCC1 | 201.295 | 55.7726 | -0.3503 | 3 | 4 | 28 | 70.31 |
CN=C1SC(O)=C2C(C)C(O)CN12 | CN=c1sc(O)c2n1CC(O)C2C | false | CCC1CC(C)C2C(C)C(C)CC12 | N=c1scc2n1CCC2 | 200.263 | 49.8826 | 0.2637 | 5 | 2 | 25 | 57.75 |
NC1=C(CN2CCC2)N=C(S1)C=O | Nc1sc(C=O)nc1CN1CCC1 | false | CCC1CC(C)C(CC2CCC2)C1 | c1nc(CN2CCC2)cs1 | 197.263 | 51.8079 | 0.7435 | 5 | 1 | 24 | 59.22 |
CN1CC2CC22C=NN(C)C(=S)N12 | CN1N=CC23CC2CN(C)N3C1=S | false | CC1CCC23CC2CC(C)C3C1C | S=C1NN=CC23CC2CNN13 | 196.279 | 54.16 | 0.1236 | 3 | 0 | 25 | 22.08 |
O=S1(=O)CC23C(OCC22CN2)C3O1 | O=S1(=O)CC23C(OCC24CN4)C3O1 | false | CC1(C)CC2C3CCC4(CC4)C32C1 | O=S1(=O)CC23C(OCC24CN4)C3O1 | 203.219 | 41.5665 | -1.5442 | 5 | 1 | 22 | 74.54 |
CC1N2C(=S)NOCC12C#CCN | CC1N2C(=S)NOCC12C#CCN | true | CCCCC12CCCC(C)C1C2C | S=C1NOCC2CN12 | 197.263 | 52.5481 | -0.7889 | 3 | 2 | 24 | 50.29 |
CC1=CC2=NSN=C2C1(CO)CO | CC1=Cc2nsnc2C1(CO)CO | false | CCC1(CC)C(C)CC2CCCC21 | C1=Cc2nsnc2C1 | 198.247 | 49.4096 | 0.1774 | 5 | 2 | 23 | 66.24 |
CC1C2C(C=O)C2C2=C1C(N)=NS2 | CC1c2c(N)nsc2C2C(C=O)C12 | false | CCC1C2C(C)C3C(C)CCC3C12 | c1nsc2c1CC1CC21 | 194.259 | 50.7264 | 1.3709 | 4 | 1 | 23 | 55.98 |
OCC=CN1CC(NS1(=O)=O)C#C | C#CC1CN(C=CCO)S(=O)(=O)N1 | false | CCCCC1CC(CC)CC1(C)C | O=S1(=O)NCCN1 | 202.235 | 47.6083 | -1.3558 | 3 | 2 | 23 | 69.64 |
CCC12CC(C1)CN1SC=CC1=N2 | CCC12CC(CN3SC=CC3=N1)C2 | false | CCC12CC(CC3CCCC3C1)C2 | C1=CC2=NC3CC(C3)CN2S1 | 194.303 | 56.618 | 2.4348 | 3 | 0 | 27 | 15.6 |
CCOCOC=CC1=NC(=O)NS1 | CCOCOC=Cc1nc(=O)[nH]s1 | false | CCCCCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 202.235 | 49.3467 | 0.8127 | 5 | 1 | 23 | 64.21 |
CN=C1CN(C)C(=S)N1CC=NO | CN=C1CN(C)C(=S)N1CC=NO | true | CCCCC1C(CC)CC(C)C1C | N=C1CNC(=S)N1 | 200.267 | 55.5715 | 0.007 | 4 | 1 | 25 | 51.43 |
CN1C2C=CC1C1=C2NC(O)=C1Cl | CN1C2C=CC1c1c2[nH]c(O)c1Cl | false | CC1CC2C3CCC(C3C)C2C1C | C1=CC2NC1c1cc[nH]c12 | 196.637 | 49.8525 | 1.9711 | 2 | 2 | 22 | 39.26 |
CON(C=C)C1=NS(=O)(=O)C=C1N | C=CN(OC)C1=NS(=O)(=O)C=C1N | false | CCC(CC)C1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 203.223 | 47.6702 | -0.4647 | 5 | 1 | 22 | 84.99 |
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