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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=CCCC1NC(=S)NCC=C1 | NN=CCCC1C=CCNC(=S)N1 | false | CCCCCC1CCCCC(C)C1 | S=C1NCC=CCN1 | 198.295 | 58.5778 | 0.1136 | 3 | 3 | 27 | 62.44 |
ONC(=S)NCC#CC=NN1CC1 | ONC(=S)NCC#CC=NN1CC1 | true | CCC(C)CCCCCCC1CC1 | C1CN1 | 198.251 | 53.3639 | -0.8555 | 4 | 3 | 23 | 59.66 |
CC1CS(=O)(=O)C23CCOC2(C)C13 | CC1CS(=O)(=O)C23CCOC2(C)C13 | true | CC1CC(C)(C)C23CCCC2(C)C13 | O=S1(=O)CCC2C3OCCC231 | 202.275 | 48.1458 | 0.5985 | 3 | 0 | 27 | 43.37 |
CC1C=CN2C(CS2(=O)=O)C1C=C | C=CC1C(C)C=CN2C1CS2(=O)=O | false | CCC1C(C)CCC2C1CC2(C)C | O=S1(=O)CC2CCC=CN21 | 199.275 | 51.4048 | 0.966 | 2 | 0 | 26 | 37.38 |
C=CCC1(NS(=O)(=O)CC1=C)C#C | C#CC1(CC=C)NS(=O)(=O)CC1=C | false | CCCC1(CC)CC(C)(C)CC1C | C=C1CNS(=O)(=O)C1 | 197.259 | 52.4405 | 0.4237 | 2 | 1 | 24 | 46.17 |
CC1=CCN2C1C1CC1N(O)C2=S | CC1=CCN2C(=S)N(O)C3CC3C12 | false | CC1CCC2C(C)C(C)C3CC3C12 | S=C1NC2CC2C2C=CCN12 | 196.275 | 52.3695 | 0.9951 | 2 | 1 | 25 | 26.71 |
CN1CS(=O)(=O)C1C1=CC=CC=N1 | CN1CS(=O)(=O)C1c1ccccn1 | false | CC1CC(C)(C)C1C1CCCCC1 | O=S1(=O)CNC1c1ccccn1 | 198.247 | 48.5278 | 0.3979 | 4 | 0 | 23 | 50.27 |
CCC1CCC2=C(N1)N=C(S2)C#C | C#Cc1nc2c(s1)CCC(CC)N2 | false | CCC1CCC2CC(CC)CC2C1 | c1nc2c(s1)CCCN2 | 192.287 | 56.0717 | 2.2611 | 3 | 1 | 25 | 24.92 |
CC1C(O)C(O)C(N)C2=NSC=C12 | CC1c2csnc2C(N)C(O)C1O | false | CC1C(C)C(C)C2CCCC2C1C | c1snc2c1CCCC2 | 200.263 | 49.471 | -0.0182 | 5 | 3 | 25 | 79.37 |
NC(CC1C(=N)NNS1(=O)=O)C#C | C#CC(N)CC1C(=N)NNS1(=O)=O | false | CCC(C)CC1C(C)CCC1(C)C | N=C1CS(=O)(=O)NN1 | 202.239 | 48.1313 | -1.87953 | 4 | 4 | 23 | 108.07 |
CCN1C(=C)CS(=O)(=O)C1=NOC | C=C1CS(=O)(=O)C(=NOC)N1CC | false | CCCC1C(CC)C(C)CC1(C)C | C=C1CS(=O)(=O)C(=N)N1 | 204.251 | 49.7508 | 0.1678 | 4 | 0 | 25 | 58.97 |
ON=CN1C2=C(C=CS2)N=CC1=C | C=C1C=Nc2ccsc2N1C=NO | false | CCCC1C(C)CCC2CCCC21 | C=C1C=Nc2ccsc2N1 | 193.231 | 54.3685 | 2.2016 | 4 | 1 | 20 | 48.19 |
CC(=NN)C1=NSC(=C1)C(=C)C#C | C#CC(=C)c1cc(C(C)=NN)ns1 | false | CCC(C)C1CCC(C(C)CC)C1 | c1cnsc1 | 191.259 | 56.3794 | 1.4722 | 4 | 1 | 22 | 51.27 |
CCNC1=C2OCCNCC2=CS1 | CCNc1scc2c1OCCNC2 | false | CCCC1CCC2CCCCCC12 | c1scc2c1CNCCO2 | 198.291 | 55.6844 | 1.6619 | 4 | 2 | 27 | 33.29 |
C1NC2C=C1OCOC1=NSC2=C1 | C1=C2CNC1c1cc(ns1)OCO2 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=C2CNC1c1cc(ns1)OCO2 | 196.231 | 47.5207 | 1.0378 | 5 | 1 | 21 | 43.38 |
CCC(=CC)N1N=C(C)SC1=NN | CC=C(CC)n1nc(C)sc1=NN | false | CCC(CC)C1CC(C)CC1CC | N=c1[nH]ncs1 | 198.295 | 54.8294 | 1.29822 | 5 | 1 | 27 | 56.2 |
C=C1OC(CS1(=O)=O)C1OC1C#N | C=C1OC(C2OC2C#N)CS1(=O)=O | false | CCC1CC1C1CC(C)C(C)(C)C1 | C=C1OC(C2CO2)CS1(=O)=O | 201.203 | 42.0738 | -0.43782 | 5 | 0 | 20 | 79.69 |
CC(ONC(N)=S)C1=CC=NNC1 | CC(ONC(N)=S)C1=CC=NNC1 | true | CC(C)CCC(C)C1CCCCC1 | C1=CCNN=C1 | 200.267 | 55.0458 | -0.3449 | 4 | 3 | 25 | 71.67 |
CCC(C)ON1SC(C)=C(Cl)C1=N | CCC(C)On1sc(C)c(Cl)c1=N | false | CCC(C)CC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 220.725 | 54.2437 | 2.21799 | 4 | 1 | 26 | 38.01 |
O=S1(=O)C2CCOCOC1C=NN2 | O=S1(=O)C2CCOCOC1C=NN2 | true | CC1(C)C2CCCCCC1CCC2 | O=S1(=O)C2CCOCOC1C=NN2 | 206.223 | 44.6445 | -0.9632 | 6 | 1 | 23 | 76.99 |
CC1OC2=C(OC(=O)S2)C(N)C1N | CC1Oc2sc(=O)oc2C(N)C1N | false | CC1CC2CC(C)C(C)C(C)C2C1 | O=c1oc2c(s1)OCCC2 | 202.235 | 47.8488 | -0.1907 | 6 | 2 | 23 | 91.48 |
S=C(NN=CC#N)NC(C#C)C#C | C#CC(C#C)NC(=S)NN=CC#N | false | CCCCCC(C)CC(CC)CC | 190.231 | 54.4284 | -0.40512 | 3 | 2 | 19 | 60.21 | |
CNC(=S)NC=CCC(O)CC#N | CNC(=S)NC=CCC(O)CC#N | true | CCCC(C)CCCCC(C)CC | 199.279 | 54.7872 | 0.25868 | 3 | 3 | 26 | 68.08 | |
CC(ONC=O)C1=C(C)OC=C1Cl | Cc1occ(Cl)c1C(C)ONC=O | false | CCCCC(C)C1C(C)CCC1C | c1ccoc1 | 203.625 | 47.1547 | 1.98002 | 3 | 1 | 23 | 51.47 |
CCC1=COC2=C1C(Cl)=C(S2)C=C | C=Cc1sc2occ(CC)c2c1Cl | false | CCC1CC2CCC(CC)C2C1C | c1cc2ccsc2o1 | 212.701 | 58.57 | 4.3531 | 2 | 0 | 22 | 13.14 |
O=CC1CC1C1=NOC2=CSN=C12 | O=CC1CC1c1noc2csnc12 | false | CCC1CC1C1CCC2CCCC21 | c1snc2c(C3CC3)noc12 | 194.215 | 46.593 | 1.5867 | 5 | 0 | 19 | 55.99 |
CC(N)C1(N)C(C)C1CS(N)(=O)=O | CC(N)C1(N)C(C)C1CS(N)(=O)=O | true | CC(C)C1(C)C(C)C1CC(C)(C)C | C1CC1 | 207.299 | 51.196 | -1.4145 | 4 | 3 | 30 | 112.2 |
CS(=O)(=O)N(C=C)N=C(N)C1CO1 | C=CN(N=C(N)C1CO1)S(C)(=O)=O | false | CCC(CC(C)C1CC1)C(C)(C)C | C1CO1 | 205.239 | 48.2422 | -0.9375 | 4 | 1 | 24 | 88.29 |
CN(C=NO)C1=NC2=C(N1)SC=C2 | CN(C=NO)c1nc2ccsc2[nH]1 | false | CCCC(C)C1CC2CCCC2C1 | c1nc2ccsc2[nH]1 | 196.235 | 52.6522 | 1.4781 | 4 | 2 | 21 | 64.51 |
CC1(CN)C=CC(=N)N1C(=S)NO | CC1(CN)C=CC(=N)N1C(=S)NO | true | CCC(C)C1C(C)CCC1(C)CC | N=C1C=CCN1 | 200.267 | 53.6853 | -0.18343 | 4 | 4 | 25 | 85.37 |
C=CC1C2C(CS2(=O)=O)ON1C=N | C=CC1C2C(CS2(=O)=O)ON1C=N | true | CCC1CC2CC(C)(C)C2C1CC | O=S1(=O)CC2ONCC21 | 202.235 | 47.0555 | -0.43913 | 4 | 1 | 23 | 70.46 |
C=CC#CCN1C(=S)NC(=O)C1=O | C=CC#CCN1C(=O)C(=O)NC1=S | false | CCCCCC1C(C)CC(C)C1C | O=C1NC(=S)NC1=O | 194.215 | 50.4267 | -0.5809 | 3 | 1 | 19 | 49.41 |
COCS(=O)(=O)OC1=CN(N)C=N1 | COCS(=O)(=O)Oc1cn(N)cn1 | false | CCCC(C)(C)CC1CCC(C)C1 | c1c[nH]cn1 | 207.211 | 43.8012 | -1.0906 | 7 | 1 | 22 | 96.44 |
CC1=COC(OC2=NSC=C2)=C1Cl | Cc1coc(Oc2ccsn2)c1Cl | false | CC1CCC(CC2CCCC2)C1C | c1coc(Oc2ccsn2)c1 | 215.661 | 50.643 | 3.49022 | 4 | 0 | 19 | 35.26 |
CC(=O)C1C(C)(CS1(=O)=O)C(N)=O | CC(=O)C1C(C)(C(N)=O)CS1(=O)=O | false | CC(C)C1C(C)(C)CC1(C)C(C)C | O=S1(=O)CCC1 | 205.235 | 45.5572 | -1.136 | 4 | 1 | 24 | 94.3 |
CCC(C)C1OC(CS1(=O)=O)=NO | CCC(C)C1OC(=NO)CS1(=O)=O | false | CCC1CC(C(C)CC)C(C)(C)C1 | N=C1CS(=O)(=O)CO1 | 207.251 | 47.3363 | 0.5913 | 5 | 1 | 26 | 75.96 |
CC1(CC=CO1)C1=C(N)SC(=O)N1 | CC1(c2[nH]c(=O)sc2N)CC=CO1 | false | CC1CC(C)C(C2(C)CCCC2)C1 | O=c1[nH]c(C2CC=CO2)cs1 | 198.247 | 51.5461 | 1.1678 | 4 | 2 | 23 | 68.11 |
CNN=C1SN(C=COC)C(C)=N1 | CNN=c1nc(C)n(C=COC)s1 | false | CCCCC1CC(CCC)CC1C | N=c1nc[nH]s1 | 200.267 | 51.8027 | 0.36272 | 6 | 1 | 25 | 51.44 |
CC1OCCC1C1=C(O)C(Cl)=CS1 | CC1OCCC1c1scc(Cl)c1O | false | CC1CCC(C2CCCC2C)C1C | c1csc(C2CCOC2)c1 | 218.705 | 53.7658 | 2.9995 | 3 | 1 | 24 | 29.46 |
CCC1NC2(CCC2)S(=O)(=O)C1O | CCC1NC2(CCC2)S(=O)(=O)C1O | true | CCC1CC2(CCC2)C(C)(C)C1C | O=S1(=O)CCNC12CCC2 | 205.279 | 48.7233 | -0.0184 | 4 | 2 | 28 | 66.4 |
ONC(=S)N1CCC2(OCC12)C#C | C#CC12CCN(C(=S)NO)C1CO2 | false | CCC(C)C1CCC2(CC)CCC12 | C1CC2OCC2N1 | 198.247 | 50.1472 | -0.2734 | 3 | 2 | 23 | 44.73 |
CC(N)(C(N)C1CO1)C1=NSC=C1 | CC(N)(c1ccsn1)C(N)C1CO1 | false | CC(C1CC1)C(C)(C)C1CCCC1 | c1cc(CCC2CO2)ns1 | 199.279 | 51.3688 | 0.0431 | 5 | 2 | 26 | 77.46 |
CNC1=C(O)SC(=N)N1CCC=C | C=CCCn1c(NC)c(O)sc1=N | false | CCCCC1C(C)CC(C)C1CC | N=c1[nH]ccs1 | 199.279 | 54.1892 | 1.35247 | 5 | 3 | 26 | 61.04 |
NCC1CNN2C(=N)SC(C=C)=C12 | C=Cc1sc(=N)n2c1C(CN)CN2 | false | CCC1CCC2C(C)CC(CC)C12 | N=c1scc2n1NCC2 | 196.279 | 54.2778 | 0.27147 | 5 | 3 | 25 | 66.83 |
CNS(=O)(=O)C1(C)CN1CC(C)=O | CNS(=O)(=O)C1(C)CN1CC(C)=O | true | CCC(C)(C)C1(C)CC1CC(C)C | C1CN1 | 206.267 | 48.6385 | -0.8436 | 4 | 1 | 27 | 66.25 |
CNS(=O)(=O)C1(CO)NCC1OC | CNS(=O)(=O)C1(CO)NCC1OC | true | CCC1CCC1(CC)C(C)(C)CC | C1CNC1 | 210.255 | 46.596 | -2.1576 | 5 | 3 | 27 | 87.66 |
COC1=C(CC#CC(C)C)SN=C1 | COc1cnsc1CC#CC(C)C | false | CCC1CCCC1CCCC(C)C | c1cnsc1 | 195.287 | 54.984 | 2.3536 | 3 | 0 | 26 | 22.12 |
CC1=CC2=C(C=NNCC2)S1(=O)=O | CC1=CC2=C(C=NNCC2)S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)C=CC2=C1C=NNCC2 | 198.247 | 50.8145 | 0.5518 | 4 | 1 | 23 | 58.53 |
CC1CC2(C1)CCNC(=S)NC=N2 | CC1CC2(CCNC(=S)NC=N2)C1 | false | CC1CCCC2(CCC1)CC(C)C2 | S=C1NC=NC2(CCC2)CCN1 | 197.307 | 57.9744 | 1.0512 | 2 | 2 | 28 | 36.42 |
OC1=CC2=C(S1)N1NCCN=C1S2 | Oc1cc2c(s1)N1NCCN=C1S2 | false | CC1CC2CC3CCCCC3C2C1 | c1cc2c(s1)N1NCCN=C1S2 | 213.287 | 54.6245 | 1.24 | 6 | 2 | 20 | 47.86 |
CC1=CC2(CCC(C1)S2(=O)=O)C#C | C#CC12C=C(C)CC(CC1)S2(=O)=O | false | CCC12CCC(CC(C)C1)C2(C)C | O=S1(=O)C2C=CCC1CC2 | 196.271 | 51.8798 | 1.2856 | 2 | 0 | 25 | 34.14 |
CCC1OS(=O)(=O)C2C=CC1C2=C | C=C1C2C=CC1S(=O)(=O)OC2CC | false | CCC1CC(C)(C)C2CCC1C2C | C=C1C2C=CC1S(=O)(=O)OC2 | 200.259 | 49.6418 | 1.2358 | 3 | 0 | 25 | 43.37 |
CC1=NC2=C(S1)N=C(C)N(O)C=N2 | CC1=Nc2sc(C)nc2N=CN1O | false | CC1CC2CCC(C)C(C)CC2C1 | C1=Nc2ncsc2N=CN1 | 196.235 | 51.3975 | 1.86602 | 6 | 1 | 21 | 61.08 |
CC1C2C=CC1(N)C1=C2SC=C1C | Cc1csc2c1C1(N)C=CC2C1C | false | CC1CCC2C3CCC(C)(C3C)C12 | C1=CC2CC1c1ccsc12 | 191.299 | 55.9664 | 2.51362 | 2 | 1 | 26 | 26.02 |
NC1C2C(CO)N2N2C=C(Cl)C=C12 | NC1c2cc(Cl)cn2N2C(CO)C12 | false | CCC1C2C(C)C3CC(C)CC3C12 | c1cc2n(c1)N1CC1C2 | 199.641 | 49.2492 | -0.164 | 4 | 2 | 23 | 54.19 |
N=CNC=C1CCC2=C(O1)SN=C2 | N=CNC=C1CCc2cnsc2O1 | false | CCCCC1CCC2CCCC2C1 | C=C1CCc2cnsc2O1 | 195.247 | 51.0654 | 1.50617 | 4 | 2 | 22 | 58 |
CNC(CC#C)C1=CN=NC=C1Cl | C#CCC(NC)c1cnncc1Cl | false | CCCC(CC)C1CCCCC1C | c1ccnnc1 | 195.653 | 52.2927 | 1.4138 | 3 | 1 | 23 | 37.81 |
CC(C=CN1SC(=O)N=N1)C1CC1 | CC(C=Cn1nnc(=O)s1)C1CC1 | false | CC1CCC(CCC(C)C2CC2)C1 | O=c1nnn(C=CCC2CC2)s1 | 197.263 | 51.387 | 1.2166 | 5 | 0 | 24 | 47.78 |
COCCC(=CC#C)C1=CSN=C1 | C#CC=C(CCOC)c1cnsc1 | false | CCCCC(CCC)C1CCCC1 | c1cnsc1 | 193.271 | 55.417 | 2.1962 | 3 | 0 | 24 | 22.12 |
NC=C1C2(O)CC(C2C=C)S1(=O)=O | C=CC1C2CC1(O)C(=CN)S2(=O)=O | false | CCC1C2CC1(C)C(CC)C2(C)C | C=C1C2CC(C2)S1(=O)=O | 201.247 | 48.232 | -0.4795 | 4 | 2 | 24 | 80.39 |
CC1OCCC1C(C)(O)S(O)(=O)=O | CC1OCCC1C(C)(O)S(=O)(=O)O | false | CC1CCCC1C(C)(C)C(C)(C)C | C1CCOC1 | 210.251 | 45.6934 | 0.0077 | 4 | 2 | 27 | 83.83 |
CC#CC1=CCC(=NN)S(=O)(=O)O1 | CC#CC1=CCC(=NN)S(=O)(=O)O1 | true | CCCC1CCC(CC)C(C)(C)C1 | N=C1CC=COS1(=O)=O | 200.219 | 47.7772 | -0.0841 | 5 | 1 | 21 | 81.75 |
OCC(=C)C1=CC(=NS1)C(=C)CO | C=C(CO)c1cc(C(=C)CO)sn1 | false | CCC(C)C1CCC(C(C)CC)C1 | c1cnsc1 | 197.259 | 54.3536 | 1.1541 | 4 | 2 | 24 | 53.35 |
CCN(C)C(N)=C(C=C)S(O)(=O)=O | C=CC(=C(N)N(C)CC)S(=O)(=O)O | false | CCC(C)C(C)C(CC)C(C)(C)C | 206.267 | 51.263 | 0.1397 | 4 | 2 | 27 | 83.63 | |
CC=CN1C=NC2C1C2S(N)(=O)=O | CC=CN1C=NC2C1C2S(N)(=O)=O | true | CCCC1CCC2C1C2C(C)(C)C | C1=NC2CC2N1 | 201.251 | 49.6162 | -0.7282 | 4 | 1 | 24 | 75.76 |
CN1NC2(C)C(N)C2(C)CNC1=S | CN1NC2(C)C(N)C2(C)CNC1=S | true | CC1CCC2(C)C(C)C2(C)CC1C | S=C1NCC2CC2NN1 | 200.311 | 55.9868 | -0.5832 | 3 | 3 | 29 | 53.32 |
NS(=O)(=O)C1=CC2CC1N=CN2O | NS(=O)(=O)C1=CC2CC1N=CN2O | true | CC1CCC2CC1CC2C(C)(C)C | C1=CC2CC1N=CN2 | 203.223 | 45.5007 | -0.9672 | 5 | 2 | 22 | 95.99 |
O=C1CS(=O)(=O)N2C1C21COC=C1 | O=C1CS(=O)(=O)N2C1C21C=COC1 | false | CC1CC(C)(C)C2C1C21CCCC1 | O=C1CS(=O)(=O)N2C1C21C=COC1 | 201.203 | 42.2438 | -1.1342 | 4 | 0 | 20 | 63.45 |
NC(C(N)C1=C(N)C=CS1)C(N)=O | NC(=O)C(N)C(N)c1sccc1N | false | CC(C)C(C)C(C)C1CCCC1C | c1ccsc1 | 200.267 | 52.8296 | -0.8573 | 5 | 4 | 25 | 121.15 |
ClC1=CNC2=C1C=NC=NN2C=O | O=CN1N=CN=Cc2c(Cl)c[nH]c21 | false | CCC1CCCCC2C(C)CCC12 | C1=NC=NNc2[nH]ccc21 | 196.597 | 50.4317 | 1.0067 | 3 | 1 | 18 | 60.82 |
CC(=C)C=C(OC1=NC=CS1)C#C | C#CC(=CC(=C)C)Oc1nccs1 | false | CCC(CC(C)C)CC1CCCC1 | c1cscn1 | 191.255 | 54.472 | 2.6151 | 3 | 0 | 22 | 22.12 |
COC(=C)C(C)(N)S(=O)(=O)NC=N | C=C(OC)C(C)(N)S(=O)(=O)NC=N | false | CCCC(C)(C)C(C)(C)C(C)CC | 207.255 | 49.5806 | -0.65213 | 5 | 3 | 26 | 105.27 | |
CC(=O)CC1=C(C=NS1)N(O)C=O | CC(=O)Cc1sncc1N(O)C=O | false | CCC(C)C1CCCC1CC(C)C | c1cnsc1 | 200.219 | 46.8285 | 0.6266 | 5 | 1 | 21 | 70.5 |
CC12CN3C4CC(C4N1C(N)=S)C23 | CC12CN3C4CC(C4N1C(N)=S)C32 | false | CC(C)C1C2C3CC2C2C3CC21C | C1C2C3NC4CN(C13)C42 | 195.291 | 53.2064 | -0.2408 | 2 | 1 | 26 | 32.5 |
CCC(C=C)=CC1CCCS1(=O)=O | C=CC(=CC1CCCS1(=O)=O)CC | false | CCC(CC)CC1CCCC1(C)C | O=S1(=O)CCCC1 | 200.303 | 55.3798 | 2.086 | 2 | 0 | 29 | 34.14 |
COS(=O)(=O)C1C(O)C=CC1CN | COS(=O)(=O)C1C(O)C=CC1CN | true | CCC1CCC(C)C1C(C)(C)CC | C1=CCCC1 | 207.251 | 47.408 | -1.1632 | 5 | 2 | 26 | 89.62 |
CNC(C)C1=C(C)S(=O)(=O)NCC1 | CNC(C)C1=C(C)S(=O)(=O)NCC1 | true | CCC(C)C1CCCC(C)(C)C1C | O=S1(=O)C=CCCN1 | 204.295 | 52.7612 | 0.1914 | 3 | 2 | 29 | 58.2 |
CC(=C)CC12CCCC1N2C(N)=S | C=C(C)CC12CCCC1N2C(N)=S | false | CC(C)CC12CCCC1C2C(C)C | C1CC2NC2C1 | 196.319 | 58.4254 | 1.8031 | 1 | 1 | 29 | 29.03 |
C=CS(=O)(=O)COC1CC(=C)C=C1 | C=CS(=O)(=O)COC1C=CC(=C)C1 | false | CCC(C)(C)CCC1CCC(C)C1 | C=C1C=CCC1 | 200.259 | 51.7538 | 1.4035 | 3 | 0 | 25 | 43.37 |
CCC(NC)=C1CS(=O)(=O)CC1=O | CCC(NC)=C1CS(=O)(=O)CC1=O | true | CCC(CC)C1CC(C)(C)CC1C | C=C1CS(=O)(=O)CC1=O | 203.263 | 50.0375 | -0.1326 | 4 | 1 | 26 | 63.24 |
C=C1CN(C2CC2)N(C=N)S1(=O)=O | C=C1CN(C2CC2)N(C=N)S1(=O)=O | true | CCC1C(C2CC2)CC(C)C1(C)C | C=C1CN(C2CC2)NS1(=O)=O | 201.251 | 48.4105 | 0.13197 | 4 | 1 | 24 | 64.47 |
C1COCCC(C1)OC1=CSN=C1 | c1nscc1OC1CCCOCC1 | false | C1CCCC(CC2CCCC2)CC1 | c1nscc1OC1CCCOCC1 | 199.275 | 51.2 | 2.091 | 4 | 0 | 26 | 31.35 |
CC1NC11CON(C)C(=S)N(O)C1 | CC1NC12CON(C)C(=S)N(O)C2 | false | CC1CCC2(CC(C)C1C)CC2C | S=C1NCC2(CN2)CON1 | 203.267 | 50.1342 | -0.43 | 4 | 2 | 26 | 57.88 |
CC1CC2CON=C3SN=C(N1)N23 | CC1CC2CON=C3SN=C(N1)N32 | false | CC1CC2CCCC3CCC(C1)C32 | C1CC2CON=C3SN=C(N1)N32 | 198.251 | 51.2547 | 0.3578 | 6 | 1 | 23 | 49.22 |
OCC(O)C1=C(OCC=C)N=CS1 | C=CCOc1ncsc1C(O)CO | false | CCCCC1CCCC1C(C)CC | c1cscn1 | 201.247 | 49.8516 | 0.7336 | 5 | 2 | 24 | 62.58 |
CC=CCC(C)(O)C1=CN=C(N)S1 | CC=CCC(C)(O)c1cnc(N)s1 | false | CCCCC(C)(C)C1CCC(C)C1 | c1cscn1 | 198.291 | 55.5282 | 1.899 | 4 | 2 | 27 | 59.14 |
CC1CCCNN=C2SC=C(C1)S2 | CC1CCCNN=C2SC=C(C1)S2 | true | CC1CCCCCC2CCC(C1)C2 | C1=C2CCCCCNN=C(S1)S2 | 214.359 | 61.7177 | 2.9884 | 4 | 1 | 27 | 24.39 |
ClC1=C2NN3C(=O)CC=C3N2N=C1 | O=C1CC=C2N1Nc1c(Cl)cnn12 | false | CC1CCC2C1CC1C(C)CCC12 | O=C1CC=C2N1Nc1ccnn12 | 196.597 | 46.5957 | 0.9077 | 4 | 1 | 18 | 50.16 |
CN1CC2=NNC3CCC23NC1=S | CN1CC2=NNC3CCC23NC1=S | true | CC1CC2CCC3CCC32CC1C | S=C1NCC2=NNC3CCC23N1 | 196.279 | 54.6874 | -0.3333 | 3 | 2 | 25 | 39.66 |
C=CC1=CC2C(C1)NC1=CSC=C21 | C=CC1=CC2c3cscc3NC2C1 | false | CCC1CC2CC3CCCC3C2C1 | C1=CC2c3cscc3NC2C1 | 189.283 | 57.3677 | 3.1419 | 2 | 1 | 24 | 12.03 |
CC1(CC(=N)NC=C1)S(=O)(=O)CO | CC1(S(=O)(=O)CO)C=CNC(=N)C1 | false | CCC(C)(C)C1(C)CCCC(C)C1 | N=C1CCC=CN1 | 204.251 | 49.03 | -0.40603 | 4 | 3 | 25 | 90.25 |
O=CNC1=NC2=C(OC3CCC23)S1 | O=CNc1nc2c(s1)OC1CCC21 | false | CCCC1CC2CC3CCC3C2C1 | c1nc2c(s1)OC1CCC21 | 196.231 | 48.1917 | 1.3498 | 4 | 1 | 21 | 51.22 |
CNC(NS(=O)(=O)CC(C)N)=NC | CN=C(NC)NS(=O)(=O)CC(C)N | false | CCC(CC)CC(C)(C)CC(C)C | 208.287 | 52.9906 | -1.5418 | 4 | 3 | 29 | 96.58 | |
CC(C)C1=C(C)SC(C#N)=C1C=C | C=Cc1c(C#N)sc(C)c1C(C)C | false | CCC1CC(C)C(C(C)C)C1CC | c1ccsc1 | 191.299 | 57.951 | 3.6946 | 2 | 0 | 26 | 23.79 |
CC1OC2C=NN(C=O)S(=O)(=O)C12 | CC1OC2C=NN(C=O)S(=O)(=O)C12 | true | CCC1CCC2CC(C)C2C1(C)C | O=S1(=O)NN=CC2OCC21 | 204.207 | 43.4378 | -1.0701 | 5 | 0 | 21 | 76.04 |
CC1=NC2=C(S1)C(C)(NN=C2)C#N | Cc1nc2c(s1)C(C)(C#N)NN=C2 | false | CCC1(C)CCCC2CC(C)CC21 | C1=NNCc2scnc21 | 192.247 | 50.5457 | 1.1274 | 5 | 1 | 21 | 61.07 |
ONS(=O)(=O)CC1(CCC=C1)C#N | N#CC1(CS(=O)(=O)NO)C=CCC1 | false | CCC(C)(C)CC1(CC)CCCC1 | C1=CCCC1 | 202.235 | 45.129 | 0.15498 | 4 | 2 | 23 | 90.19 |
CNN1CC(C=CCO)=CS1(=O)=O | CNN1CC(C=CCO)=CS1(=O)=O | true | CCCCC1CC(CC)C(C)(C)C1 | O=S1(=O)C=CCN1 | 204.251 | 48.9943 | -0.8014 | 4 | 2 | 25 | 69.64 |
ClC1=C(C=C)C(=N)N=NC=C1C#C | C#Cc1cnnc(=N)c(C=C)c1Cl | false | CCC1CCCC(C)C(CC)C1C | N=c1ccccnn1 | 191.621 | 50.9227 | 1.23377 | 3 | 1 | 19 | 49.63 |
COC(=N)N(N)C1=CSC=C1C=C | C=Cc1cscc1N(N)C(=N)OC | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 197.263 | 55.8121 | 1.65237 | 4 | 2 | 24 | 62.34 |
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