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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C(C)C1NC(=S)NC2CNC12 | CC=C(C)C1NC(=S)NC2CNC21 | false | CCC(C)C1CC(C)CC2CCC21 | S=C1NCC2NCC2N1 | 197.307 | 57.6671 | 0.1393 | 2 | 3 | 28 | 36.09 |
CC=C1CS(=O)(=O)C(O)C(=N)N1O | CC=C1CS(=O)(=O)C(O)C(=N)N1O | true | CCC1CC(C)(C)C(C)C(C)C1C | C=C1CS(=O)(=O)CC(=N)N1 | 206.223 | 44.9028 | -0.69453 | 5 | 3 | 23 | 101.69 |
CC1=NNC2COCC2NC(=S)N1 | CC1=NNC2COCC2NC(=S)N1 | true | CC1CCC2CCCC2CC(C)C1 | S=C1NC=NNC2COCC2N1 | 200.267 | 53.5091 | -0.8455 | 4 | 3 | 25 | 57.68 |
CC1OC(CCC(C)=C)CS1(=O)=O | C=C(C)CCC1CS(=O)(=O)C(C)O1 | false | CC(C)CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCOC1 | 204.291 | 52.1698 | 1.5023 | 3 | 0 | 29 | 43.37 |
OCC1CN2C(CCNC2=S)CN1 | OCC1CN2C(=S)NCCC2CN1 | false | CCC1CCC2CCCC(C)C2C1 | S=C1NCCC2CNCCN12 | 201.295 | 54.5882 | -1.1007 | 3 | 3 | 28 | 47.53 |
COC1C(C)C2=C(SC(=O)N2)C1N | COC1C(C)c2[nH]c(=O)sc2C1N | false | CCC1C(C)C2CC(C)CC2C1C | O=c1[nH]c2c(s1)CCC2 | 200.263 | 51.0801 | 0.5683 | 4 | 2 | 25 | 68.11 |
CC(N)C=C1NC(=S)N(C)C11CC1 | CC(N)C=C1NC(=S)N(C)C12CC2 | false | CC(C)CC1CC(C)C(C)C12CC2 | C=C1NC(=S)NC12CC2 | 197.307 | 57.1941 | 0.57 | 2 | 2 | 28 | 41.29 |
CC1(O)C2OCC2OC1S(C)(=O)=O | CC1(O)C2OCC2OC1S(C)(=O)=O | true | CC(C)(C)C1CC2CCC2C1(C)C | C1CC2OCC2O1 | 208.235 | 43.8686 | -1.0943 | 5 | 1 | 25 | 72.83 |
CC(C#C)(C#C)C1=NC(=O)N(O)S1 | C#CC(C)(C#C)c1nc(=O)n(O)s1 | false | CCC(C)(CC)C1CC(C)C(C)C1 | O=c1ncs[nH]1 | 194.215 | 48.5765 | 0.0662 | 5 | 1 | 19 | 55.12 |
O=CNC1=CSC2=C1C(OC2)C=O | O=CNc1csc2c1C(C=O)OC2 | false | CCCC1CCC2CCC(CC)C12 | c1cc2c(s1)COC2 | 197.215 | 47.5997 | 1.0866 | 4 | 1 | 20 | 55.4 |
COC1ON=CC2C1C2S(N)(=O)=O | COC1ON=CC2C1C2S(N)(=O)=O | true | CCC1CCCC2C1C2C(C)(C)C | C1=NOCC2CC12 | 206.223 | 44.2492 | -1.122 | 5 | 1 | 23 | 90.98 |
CC1(O)CNCC2=C(Cl)C=CN2C1 | CC1(O)CNCc2c(Cl)ccn2C1 | false | CC1CCC2CC(C)(C)CCCC12 | c1cc2n(c1)CCCNC2 | 200.669 | 51.7725 | 0.9957 | 3 | 2 | 26 | 37.19 |
CC(C)S(=O)(=O)C(C)(C)N(O)C=N | CC(C)S(=O)(=O)C(C)(C)N(O)C=N | true | CCC(C)C(C)(C)C(C)(C)C(C)C | 208.283 | 50.544 | 0.84397 | 4 | 2 | 29 | 81.46 |
|
OC1CC1C=C(C=O)C1=CSC=N1 | O=CC(=CC1CC1O)c1cscn1 | false | CCC(CC1CC1C)C1CCCC1 | C(=CC1CC1)c1cscn1 | 195.243 | 50.2688 | 1.1062 | 4 | 1 | 22 | 50.19 |
NC1CCNC(=S)NCCCC=C1 | NC1C=CCCCNC(=S)NCC1 | false | CC1CCCCCCC(C)CCC1 | S=C1NCCCC=CCCCN1 | 199.323 | 59.5698 | 0.5179 | 2 | 3 | 30 | 50.08 |
CC1CC(=NO)C2=CSC(=NN)N12 | CC1CC(=NO)c2csc(=NN)n21 | false | CCC1CC(C)C2C(CC)CCC12 | N=C1CCn2c1csc2=N | 198.251 | 49.7109 | 0.467 | 6 | 2 | 23 | 75.9 |
CC=C1CC2=C(C)NS(=O)(=O)C2O1 | CC=C1CC2=C(C)NS(=O)(=O)C2O1 | true | CCC1CC2C(C)CC(C)(C)C2C1 | C=C1CC2=CNS(=O)(=O)C2O1 | 201.247 | 48.0025 | 0.8436 | 3 | 1 | 24 | 55.4 |
CC1CC2CN2S(=O)(=O)C(=C1)C#C | C#CC1=CC(C)CC2CN2S1(=O)=O | false | CCC1CC(C)CC2CC2C1(C)C | O=S1(=O)C=CCCC2CN21 | 197.259 | 50.1108 | 0.5573 | 2 | 0 | 24 | 37.15 |
OC1C(=C)CC2=C1CCS(=O)(=O)N2 | C=C1CC2=C(CCS(=O)(=O)N2)C1O | false | CC1CC2CC(C)(C)CCC2C1C | C=C1CC2=C(C1)NS(=O)(=O)CC2 | 201.247 | 48.3293 | -0.1156 | 3 | 2 | 24 | 66.4 |
OC1=CC(Cl)=C2C=CCOCC2=C1 | Oc1cc(Cl)c2c(c1)COCC=C2 | false | CC1CC(C)C2CCCCCC2C1 | C1=Cc2ccccc2COC1 | 196.633 | 51.8068 | 2.589 | 2 | 1 | 22 | 29.46 |
NC1CC2N(C1)C1=NC=C(Cl)C=C21 | NC1CC2c3cc(Cl)cnc3N2C1 | false | CC1CCC2C(C1)C1CC(C)CC21 | c1cnc2c(c1)C1CCCN21 | 195.653 | 51.9264 | 1.3271 | 3 | 1 | 23 | 42.15 |
CNC(=S)N1OCC23CC2CN=C13 | CNC(=S)N1OCC23CC2CN=C13 | true | CCC(C)C1CCC23CC2CCC13 | C1N=C2NOCC23CC13 | 197.263 | 52.2907 | 0.1563 | 3 | 1 | 24 | 36.86 |
CC1=C2SC(CCC#C)=NC2=CN1 | C#CCCc1nc2c[nH]c(C)c2s1 | false | CCCCC1CC2CCC(C)C2C1 | c1nc2c[nH]cc2s1 | 190.271 | 55.8617 | 2.49862 | 2 | 1 | 23 | 28.68 |
CC(=O)NN=CC(=O)C1=CSC=C1 | CC(=O)NN=CC(=O)c1ccsc1 | false | CC(C)CCCC(C)C1CCCC1 | c1ccsc1 | 196.231 | 50.9582 | 1.0527 | 4 | 1 | 21 | 58.53 |
N=CNNCC1C=CC2=C1SN=C2 | N=CNNCC1C=Cc2cnsc21 | false | CCCCCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 194.263 | 53.8111 | 0.95477 | 4 | 3 | 23 | 60.8 |
CC1NC(=S)N(N=CNO)C2CC12 | CC1NC(=S)N(N=CNO)C2CC12 | true | CCCCC1C(C)CC(C)C2CC12 | S=C1NCC2CC2N1 | 200.267 | 52.3439 | -0.1244 | 3 | 3 | 25 | 59.89 |
C=CNS(=O)(=O)C(=C)OC=CC=O | C=CNS(=O)(=O)C(=C)OC=CC=O | true | CCCCCC(C)C(C)(C)CCC | 203.219 | 47.6815 | 0.2497 | 4 | 1 | 22 | 72.47 |
|
C=C1CC2NCC=CC(C1)S2(=O)=O | C=C1CC2C=CCNC(C1)S2(=O)=O | false | CC1CC2CCCCC(C1)C2(C)C | C=C1CC2C=CCNC(C1)S2(=O)=O | 199.275 | 52.0125 | 0.6053 | 3 | 1 | 26 | 46.17 |
NC1CC(=CC1=C)C1=NN=C(N)S1 | C=C1C=C(c2nnc(N)s2)CC1N | false | CC1CCC(C2CC(C)C(C)C2)C1 | C=C1C=C(c2nncs2)CC1 | 194.263 | 54.0308 | 0.7909 | 5 | 2 | 23 | 77.82 |
CC1C2(C)CC3(CN=C2N3)S1(=O)=O | CC1C2(C)CC3(CN=C2N3)S1(=O)=O | true | CC1C2(C)CC3(CCC2C3)C1(C)C | O=S1(=O)CC2CC13CN=C2N3 | 200.263 | 49.2745 | -0.0887 | 4 | 1 | 25 | 58.53 |
CN1SC=C(C1=O)C1(C)CNC1=O | Cn1scc(C2(C)CNC2=O)c1=O | false | CC1CCC(C2(C)CCC2C)C1C | O=C1NCC1c1cs[nH]c1=O | 198.247 | 49.9217 | -0.1657 | 4 | 1 | 23 | 51.1 |
O=S1(=O)CC(CON1)C1=CON=N1 | O=S1(=O)CC(c2conn2)CON1 | false | CC1(C)CCCC(C2CCCC2)C1 | O=S1(=O)CC(c2conn2)CON1 | 205.195 | 39.9135 | -0.9822 | 6 | 1 | 20 | 94.32 |
CC1CS(=O)(=O)COC(=O)N1N=C | C=NN1C(=O)OCS(=O)(=O)CC1C | false | CCC1C(C)CCC(C)(C)CC1C | O=C1NCCS(=O)(=O)CO1 | 206.223 | 45.9848 | -0.185 | 5 | 0 | 23 | 76.04 |
CC1(O)CNC(=S)NN=CC(=O)C1 | CC1(O)CNC(=S)NN=CC(=O)C1 | true | CC1CCCC(C)CC(C)(C)CC1 | O=C1C=NNC(=S)NCCC1 | 201.251 | 52.4762 | -0.8399 | 4 | 3 | 24 | 73.72 |
CC1(N)CC(=C)C2=C1SC(N)=C2O | C=C1CC(C)(N)c2sc(N)c(O)c21 | false | CC1CC2C(C(C)CC2(C)C)C1C | C=C1CCc2sccc21 | 196.275 | 55.5866 | 1.6267 | 4 | 3 | 25 | 72.27 |
C=CC1(NNS(=O)(=O)NC=C1)C#C | C#CC1(C=C)C=CNS(=O)(=O)NN1 | false | CCC1(CC)CCCC(C)(C)CC1 | O=S1(=O)NC=CCNN1 | 199.235 | 49.2279 | -0.9997 | 3 | 3 | 22 | 70.23 |
CNCC1(C)OC=CC2=C1C=NS2 | CNCC1(C)OC=Cc2sncc21 | false | CCCC1(C)CCCC2CCCC21 | C1=Cc2sncc2CO1 | 196.275 | 53.5117 | 1.5786 | 4 | 1 | 25 | 34.15 |
CCC(=CC1CC1)C1=NC(=O)NS1 | CCC(=CC1CC1)c1nc(=O)[nH]s1 | false | CCC(CC1CC1)C1CCC(C)C1 | O=c1nc(C=CC2CC2)s[nH]1 | 196.275 | 53.7267 | 2.0348 | 3 | 1 | 25 | 45.75 |
CC1=CCNCCC2=C1C(N)=NS2 | CC1=CCNCCc2snc(N)c21 | false | CC1CCCCCC2CCC(C)C12 | C1=Cc2cnsc2CCNC1 | 195.291 | 56.7511 | 1.2743 | 4 | 2 | 26 | 50.94 |
CNN(C=C)C(=S)N(CC#N)C=C | C=CN(CC#N)C(=S)N(C=C)NC | false | CCCC(CC)C(C)C(CC)CC | 196.279 | 56.2097 | 0.82028 | 3 | 1 | 25 | 42.3 |
|
NCC#CC1=C(C(O)=O)C(=O)SN1 | NCC#Cc1[nH]sc(=O)c1C(=O)O | false | CCCCC1CCC(C)C1C(C)C | O=c1cc[nH]s1 | 198.203 | 47.8314 | -0.5552 | 4 | 3 | 19 | 96.18 |
CN1CC=C2C3NC3S(=O)(=O)C12C | CN1CC=C2C3NC3S(=O)(=O)C21C | false | CC1CCC2C3CC3C(C)(C)C12C | O=S1(=O)C2NCC=C2C2NC21 | 200.263 | 48.7495 | -0.6993 | 4 | 1 | 25 | 59.32 |
CCCC1C=CN(C=N)C(=S)N1O | CCCC1C=CN(C=N)C(=S)N1O | true | CCCC1CCC(CC)C(C)C1C | S=C1NC=CCN1 | 199.279 | 54.6822 | 1.56757 | 3 | 2 | 26 | 50.56 |
NC=C1C(NC2=C1C(O)=CS2)=NN | NC=C1C(=NN)Nc2scc(O)c21 | false | CCC1CC2CCC(C)C2C1CC | C=C1C(=N)Nc2sccc21 | 196.235 | 53.3933 | 0.451 | 5 | 4 | 21 | 96.66 |
CC=C1C2C(O)C2(C)NNS1(=O)=O | CC=C1C2C(O)C2(C)NNS1(=O)=O | true | CCC1C2C(C)C2(C)CCC1(C)C | C=C1C2CC2NNS1(=O)=O | 204.251 | 46.85 | -0.9228 | 4 | 3 | 25 | 78.43 |
O=S1(=O)C2CCC#CCC=CC1O2 | O=S1(=O)C2C=CCC#CCCC1O2 | false | CC1(C)C2CCCCCCCC1C2 | O=S1(=O)C2C=CCC#CCCC1O2 | 198.243 | 48.3478 | 0.8271 | 3 | 0 | 23 | 43.37 |
CN1SC(=O)C(CC2CNN=C2)=N1 | Cn1nc(CC2C=NNC2)c(=O)s1 | false | CC1CC(C)C(CC2CCCC2)C1 | O=c1s[nH]nc1CC1C=NNC1 | 198.251 | 51.0437 | -0.4105 | 6 | 1 | 23 | 59.28 |
NN1CC=CC(CCS1(=O)=O)C=C | C=CC1C=CCN(N)S(=O)(=O)CC1 | false | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)CCCC=CCN1 | 202.279 | 52.1242 | 0.254 | 3 | 1 | 27 | 63.4 |
COCC(O)C(=C)C1=NC(N)=NS1 | C=C(c1nc(N)ns1)C(O)COC | false | CCCC(C)C(C)C1CCC(C)C1 | c1ncsn1 | 201.251 | 51.2382 | 0.1408 | 6 | 2 | 24 | 81.26 |
CC(C)C(C=O)C1NC2=NSC=C12 | CC(C)C(C=O)C1Nc2nscc21 | false | CCC(C(C)C)C1CC2CCCC21 | c1snc2c1CN2 | 196.275 | 52.8697 | 2.0808 | 4 | 1 | 25 | 41.99 |
CCC(=CC1=CSC=C1)C(N)C#C | C#CC(N)C(=Cc1ccsc1)CC | false | CCC(C)C(CC)CC1CCCC1 | c1ccsc1 | 191.299 | 59.3954 | 2.502 | 2 | 1 | 26 | 26.02 |
CN1CCN(C)S(=O)(=O)C1CCO | CN1CCN(C)S(=O)(=O)C1CCO | true | CCCC1C(C)CCC(C)C1(C)C | O=S1(=O)CNCCN1 | 208.283 | 49.6706 | -1.0981 | 4 | 1 | 29 | 60.85 |
NCC1CC=COC2=NN=C(N1)S2 | NCC1CC=COc2nnc(s2)N1 | false | CCC1CCCCC2CCC(C1)C2 | C1=COc2nnc(s2)NCC1 | 198.251 | 50.7591 | 0.5735 | 6 | 2 | 23 | 73.06 |
CN1C(C=O)=CC(=O)C(Cl)=C1C#C | C#Cc1c(Cl)c(=O)cc(C=O)n1C | false | CCC1CC(C)C(C)C(CC)C1C | O=c1cc[nH]cc1 | 195.605 | 50.0155 | 0.8325 | 3 | 0 | 19 | 39.07 |
NS(=O)(=O)C1OCC=C1OCC#C | C#CCOC1=CCOC1S(N)(=O)=O | false | CCCCC1CCCC1C(C)(C)C | C1=CCOC1 | 203.219 | 45.7152 | -0.8351 | 4 | 1 | 22 | 78.62 |
ONC(=S)N1OC(=O)C2CC=CC12 | O=C1ON(C(=S)NO)C2C=CCC12 | false | CCC(C)C1CC(C)C2CCCC21 | O=C1ONC2C=CCC12 | 200.219 | 46.4862 | -0.0314 | 4 | 2 | 21 | 61.8 |
CC=C(C=NO)C1=CC(=O)N(C)S1 | CC=C(C=NO)c1cc(=O)n(C)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | O=c1ccs[nH]1 | 198.247 | 53.4895 | 1.3101 | 5 | 1 | 23 | 54.59 |
CC1(N)C=CC2C1N2NS(N)(=O)=O | CC1(N)C=CC2C1N2NS(N)(=O)=O | true | CC(C)(C)CC1C2CCC(C)(C)C21 | C1=CC2NC2C1 | 204.255 | 47.3903 | -1.9655 | 4 | 3 | 25 | 101.22 |
NS(=O)(=O)CCCC(CC#N)=NO | N#CCC(CCCS(N)(=O)=O)=NO | false | CCCC(CC)CCCC(C)(C)C | 205.239 | 46.6597 | -0.20102 | 5 | 2 | 24 | 116.54 |
|
CN(C)C(=S)N1C=COC(=C)C1=O | C=C1OC=CN(C(=S)N(C)C)C1=O | false | CC(C)C(C)C1CCCC(C)C1C | C=C1OC=CNC1=O | 198.247 | 52.496 | 0.6766 | 3 | 0 | 23 | 32.78 |
CC1=C(ON2C=C(Cl)C=C2C1)C=O | CC1=C(C=O)On2cc(Cl)cc2C1 | false | CCC1CC2CC(C)CC2CC1C | C1=COn2cccc2C1 | 197.621 | 48.49 | 1.5991 | 3 | 0 | 21 | 31.23 |
CC1CONS(=O)(=O)C11CC1C#C | C#CC1CC12C(C)CONS2(=O)=O | false | CCC1CC12C(C)CCCC2(C)C | O=S1(=O)NOCCC12CC2 | 201.247 | 46.8425 | -0.121 | 3 | 1 | 24 | 55.4 |
CC(O)C1(O)C(C)(NS1(=O)=O)C=C | C=CC1(C)NS(=O)(=O)C1(O)C(C)O | false | CCC1(C)CC(C)(C)C1(C)C(C)C | O=S1(=O)CCN1 | 207.251 | 47.2881 | -1.0665 | 4 | 3 | 26 | 86.63 |
O=S1(=O)COCC(CC2CO2)=CO1 | O=S1(=O)COCC(CC2CO2)=CO1 | true | CC1(C)CCCC(CC2CC2)CC1 | O=S1(=O)COCC(CC2CO2)=CO1 | 206.219 | 43.2638 | -0.0067 | 5 | 0 | 23 | 65.13 |
O=S1(=O)NCC2(N1)C1NC2C2OC12 | O=S1(=O)NCC2(N1)C1NC2C2OC21 | false | CC1(C)CCC2(C1)C1CC2C2CC21 | O=S1(=O)NCC2(N1)C1NC2C2OC21 | 203.223 | 42.1619 | -2.7158 | 4 | 3 | 22 | 82.76 |
CCC1CC(C)CCC2=C1C=CS2 | CCC1CC(C)CCc2sccc21 | false | CCC1CC(C)CCC2CCCC21 | c1cc2c(s1)CCCCC2 | 194.343 | 59.453 | 4.2141 | 1 | 0 | 31 | 0 |
NC(=N)C(=C)CC1=C(Cl)C(O)=CN1 | C=C(Cc1[nH]cc(O)c1Cl)C(=N)N | false | CC(C)C(C)CC1CCC(C)C1C | c1cc[nH]c1 | 199.641 | 52.2256 | 1.40837 | 2 | 4 | 23 | 85.89 |
CC1OC=CC2=C1C(=N)N(S2)C=C | C=Cn1sc2c(c1=N)C(C)OC=C2 | false | CCC1CC2CCCC(C)C2C1C | N=c1[nH]sc2c1COC=C2 | 194.259 | 53.0847 | 2.19147 | 4 | 1 | 23 | 38.01 |
S=C1NCC2(CCC3CC3C2)NN1 | S=C1NCC2(CCC3CC3C2)NN1 | true | CC1CCC2(CC1)CCC1CC1C2 | S=C1NCC2(CCC3CC3C2)NN1 | 197.307 | 55.0511 | 0.5275 | 2 | 3 | 28 | 36.09 |
CC(N)C1CC(=C)S(=O)(=O)NC1=O | C=C1CC(C(C)N)C(=O)NS1(=O)=O | false | CC(C)C1CC(C)C(C)(C)CC1C | C=C1CCC(=O)NS1(=O)=O | 204.251 | 47.9589 | -0.6868 | 4 | 2 | 25 | 89.26 |
OS(=O)(=O)C=CC(=C)C1C=CC=C1 | C=C(C=CS(=O)(=O)O)C1C=CC=C1 | false | CC(CCC(C)(C)C)C1CCCC1 | C1=CCC=C1 | 198.243 | 51.5986 | 1.6863 | 2 | 1 | 23 | 54.37 |
C=C1CNN2C1=COCCS2(=O)=O | C=C1CNN2C1=COCCS2(=O)=O | true | CC1CCC2C1CCCCC2(C)C | C=C1CNN2C1=COCCS2(=O)=O | 202.235 | 46.8035 | -0.4358 | 4 | 1 | 23 | 58.64 |
CC=CS(=O)(=O)C1C=C(C)CC1C | CC=CS(=O)(=O)C1C=C(C)CC1C | true | CCCC(C)(C)C1CC(C)CC1C | C1=CCCC1 | 200.303 | 55.0598 | 2.2895 | 2 | 0 | 29 | 34.14 |
CNC1=C(SC(COC)=C1)N1CC1 | CNc1cc(COC)sc1N1CC1 | false | CCCC1CC(CC)C(C2CC2)C1 | c1csc(N2CC2)c1 | 198.291 | 56.7917 | 1.7562 | 4 | 1 | 27 | 24.27 |
N=C1NNCC2CC(C#C1)S2(=O)=O | N=C1C#CC2CC(CNN1)S2(=O)=O | false | CC1CCCC2CC(CC1)C2(C)C | N=C1C#CC2CC(CNN1)S2(=O)=O | 199.235 | 47.7539 | -1.36943 | 4 | 3 | 22 | 82.05 |
CC1NC1C1CC2=C(C=CS2)C1=O | CC1NC1C1Cc2sccc2C1=O | false | CC1CC1C1CC2CCCC2C1C | O=C1c2ccsc2CC1C1CN1 | 193.271 | 52.2292 | 1.4634 | 3 | 1 | 24 | 39.01 |
CC12CS(=O)(=O)NC1CNN=CO2 | CC12CS(=O)(=O)NC1CNN=CO2 | true | CC1(C)CC2CCCCCC2(C)C1 | O=S1(=O)CC2OC=NNCC2N1 | 205.239 | 46.6952 | -1.3902 | 5 | 2 | 24 | 79.79 |
CNC1C(O)CC1(N)C1=CSN=N1 | CNC1C(O)CC1(N)c1csnn1 | false | CCC1C(C)CC1(C)C1CCCC1 | c1snnc1C1CCC1 | 200.267 | 49.2459 | -0.9553 | 6 | 3 | 25 | 84.06 |
CCC(=C)C1=CC(C)OCS1(=O)=O | C=C(CC)C1=CC(C)OCS1(=O)=O | false | CCC(C)C1CC(C)CCC1(C)C | O=S1(=O)C=CCOC1 | 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 43.37 |
O=C1CCC2CC2CC2=C1C=NS2 | O=C1CCC2CC2Cc2sncc21 | false | CC1CCC2CC2CC2CCCC12 | O=C1CCC2CC2Cc2sncc21 | 193.271 | 50.9795 | 2.2982 | 3 | 0 | 24 | 29.96 |
C=C(C(=O)COC=O)C1=CN=NS1 | C=C(C(=O)COC=O)c1cnns1 | false | CCCCC(C)C(C)C1CCCC1 | c1csnn1 | 198.203 | 45.966 | 0.2934 | 6 | 0 | 19 | 69.15 |
CN1CCC(=NN=C1)C1=NC=CS1 | CN1C=NN=C(c2nccs2)CC1 | false | CC1CCCC(C2CCCC2)CC1 | C1=NN=C(c2nccs2)CCN1 | 194.263 | 54.39 | 1.211 | 5 | 0 | 23 | 40.85 |
CC(CCN)C1=CC=C(Cl)C(Cl)=C1 | CC(CCN)c1ccc(Cl)c(Cl)c1 | false | CCCC(C)C1CCC(C)C(C)C1 | c1ccccc1 | 218.127 | 58.5484 | 3.4457 | 1 | 1 | 26 | 26.02 |
CON=C1CC(=C)C(N)=CS1(=O)=O | C=C1CC(=NOC)S(=O)(=O)C=C1N | false | CCCC1CC(C)C(C)CC1(C)C | C=C1C=CS(=O)(=O)C(=N)C1 | 202.235 | 49.3912 | 0.1211 | 5 | 1 | 23 | 81.75 |
CC12CC(C1)C1=C2S(=O)(=O)C=C1N | CC12CC(C1)C1=C2S(=O)(=O)C=C1N | true | CC1CC(C)(C)C2C1C1CC2(C)C1 | O=S1(=O)C=CC2=C1C1CC2C1 | 197.259 | 49.0472 | 0.8989 | 3 | 1 | 24 | 60.16 |
CN(C)S(=O)(=O)C1CC(=O)CC=C1 | CN(C)S(=O)(=O)C1C=CCC(=O)C1 | false | CC1CCCC(C(C)(C)C(C)C)C1 | O=C1CC=CCC1 | 203.263 | 49.7758 | 0.1655 | 3 | 0 | 26 | 54.45 |
CCC(C)CC1=C(C#N)C(Cl)=CS1 | CCC(C)Cc1scc(Cl)c1C#N | false | CCC(C)CC1CCC(C)C1CC | c1ccsc1 | 213.733 | 57.203 | 3.86178 | 2 | 0 | 25 | 23.79 |
NCC1CC(=C)C2=NSC(CN)=C12 | C=C1CC(CN)c2c1nsc2CN | false | CCC1CCC2C(C)CC(CC)C12 | C=C1CCc2csnc21 | 195.291 | 55.4518 | 1.061 | 4 | 2 | 26 | 64.93 |
CC(C=CS(N)(=O)=O)=C(C)C(N)=N | CC(C=CS(N)(=O)=O)=C(C)C(=N)N | false | CC(C)C(C)C(C)CCC(C)(C)C | 203.267 | 52.5353 | 0.06097 | 3 | 3 | 26 | 110.03 |
|
C=C1CC2C3C2S(=O)(=O)C2C1CN32 | C=C1CC2C3C2S(=O)(=O)C2C1CN32 | true | CC1CC2C3C4CC1C4C(C)(C)C23 | C=C1CC2C3C2S(=O)(=O)C2C1CN32 | 197.259 | 47.7268 | -0.0004 | 3 | 0 | 24 | 37.38 |
CN=C(N(C)C)S(=O)(=O)C#CCO | CN=C(N(C)C)S(=O)(=O)C#CCO | true | CCCCC(C)(C)C(CC)C(C)C | 204.251 | 50.8276 | -1.0982 | 4 | 1 | 25 | 69.97 |
|
CC(O)S(=O)(=O)C1C2CC1OCO2 | CC(O)S(=O)(=O)C1C2CC1OCO2 | true | CC(C)C(C)(C)C1C2CCCC1C2 | C1OC2CC(C2)O1 | 208.235 | 43.6186 | -0.7467 | 5 | 1 | 25 | 72.83 |
CC#CC=CCC1=NSC(O1)=NO | CC#CC=CCc1nsc(=NO)o1 | false | CCCCCCC1CCC(CC)C1 | N=c1ocns1 | 196.231 | 48.0235 | 1.148 | 5 | 1 | 21 | 58.62 |
NC1CNC(=S)N2CC3CC(O3)C12 | NC1CNC(=S)N2CC3CC(O3)C12 | true | CC1CCC(C)C2C3CC(C3)CC12 | S=C1NCCC2C3CC(CN12)O3 | 199.279 | 52.3481 | -0.9565 | 3 | 2 | 26 | 50.52 |
CC1=C(C)S(=O)(=O)OC=C(C1)C=C | C=CC1=COS(=O)(=O)C(C)=C(C)C1 | false | CCC1CCC(C)(C)C(C)C(C)C1 | O=S1(=O)C=CCC=CO1 | 200.259 | 51.2758 | 2.1003 | 3 | 0 | 25 | 43.37 |
OC1=C2C=CCC2=NC2=CSN=C12 | Oc1c2c(nc3csnc13)CC=C2 | false | CC1C2CCCC2CC2CCCC21 | C1=Cc2cc3nscc3nc2C1 | 190.227 | 51.8178 | 1.9662 | 4 | 1 | 19 | 46.01 |
OCC1C(NC(=S)NC1=C)C(O)=O | C=C1NC(=S)NC(C(=O)O)C1CO | false | CCC1C(C)CC(C)CC1C(C)C | C=C1CCNC(=S)N1 | 202.235 | 50.009 | -0.9605 | 3 | 4 | 23 | 81.59 |
NN1C2C3C(O)C3CC2OS1(=O)=O | NN1C2C(CC3C(O)C32)OS1(=O)=O | false | CC1C2CC3CC(C)(C)C(C)C3C12 | O=S1(=O)NC2C(CC3CC32)O1 | 206.223 | 41.211 | -1.8151 | 5 | 2 | 23 | 92.86 |
CNC1=C(N)N(C)C2=C1N=C(C)S2 | CNc1c(N)n(C)c2sc(C)nc12 | false | CCC1C(C)C(C)C2CC(C)CC12 | c1cc2ncsc2[nH]1 | 196.279 | 57.2871 | 1.56712 | 5 | 2 | 25 | 55.87 |
CC1(CO)CNS(=O)(=O)C=CC1O | CC1(CO)CNS(=O)(=O)C=CC1O | true | CCC1(C)CCC(C)(C)CCC1C | O=S1(=O)C=CCCCN1 | 207.251 | 47.2621 | -1.2074 | 4 | 3 | 26 | 86.63 |
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