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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CC2=NOCCC=CON1S2 | NC1=CC2=NOCCC=CON1S2 | true | CC1CC2CCCCCCCC1C2 | C1=CON2C=CC(=NOCC1)S2 | 199.235 | 49.9294 | 0.9294 | 6 | 1 | 22 | 60.08 |
CCNCC1=CCC=C1S(N)(=O)=O | CCNCC1=CCC=C1S(N)(=O)=O | true | CCCCC1CCCC1C(C)(C)C | C1=CCC=C1 | 202.279 | 52.4339 | 0.0984 | 3 | 2 | 27 | 72.19 |
CC1=CN=NN1S(=O)(=O)C(N)C=C | C=CC(N)S(=O)(=O)n1nncc1C | false | CCC(C)C(C)(C)C1CCCC1C | c1c[nH]nn1 | 202.239 | 47.2492 | -0.76478 | 6 | 1 | 23 | 90.87 |
OS(=O)(=O)C1=CC(=NN2CC12)C#N | N#CC1=NN2CC2C(S(=O)(=O)O)=C1 | false | CCC1CC2CC2C(C(C)(C)C)C1 | C1=CC2CN2N=C1 | 199.191 | 43.1736 | -0.66452 | 5 | 1 | 18 | 93.53 |
COC(=CNC(=S)NN)C(O)C=C | C=CC(O)C(=CNC(=S)NN)OC | false | CCC(C)CCC(CC)C(C)CC | 203.267 | 54.3526 | -0.6411 | 4 | 4 | 26 | 79.54 | |
NC1CN(C=C)C(=S)N(C=O)C=C1 | C=CN1CC(N)C=CN(C=O)C1=S | false | CCC1CCC(C)CC(CC)C1C | S=C1NC=CCCN1 | 197.263 | 54.5194 | 0.0298 | 3 | 1 | 24 | 49.57 |
C=C1CN2CS(=O)(=O)C2C11CNC1 | C=C1CN2CS(=O)(=O)C2C12CNC2 | false | CC1CC2CC(C)(C)C2C12CCC2 | C=C1CN2CS(=O)(=O)C2C12CNC2 | 200.263 | 48.7235 | -0.8402 | 4 | 1 | 25 | 49.41 |
CC(=C)N1SC(=CC1=O)C1(C)CO1 | C=C(C)n1sc(C2(C)CO2)cc1=O | false | CC(C)C1CC(C2(C)CC2)CC1C | O=c1cc(C2CO2)s[nH]1 | 197.259 | 52.887 | 1.6458 | 4 | 0 | 24 | 34.53 |
NC1=C2CON=CC(=C)N2C(=N)S1 | C=C1C=NOCc2c(N)sc(=N)n21 | false | CC1CC(C)C2C(C)CCCCC12 | C=C1C=NOCc2csc(=N)n21 | 196.235 | 51.1871 | 0.59797 | 6 | 2 | 21 | 76.39 |
CCCC(=N)NN=CC1=NSC=C1 | CCCC(=N)NN=Cc1ccsn1 | false | CCCC(C)CCCC1CCCC1 | c1cnsc1 | 196.279 | 55.4784 | 1.84397 | 4 | 2 | 25 | 61.13 |
CCCCC1=NC(CC=C)=C(N)S1 | C=CCc1nc(CCCC)sc1N | false | CCCCC1CC(C)C(CCC)C1 | c1cscn1 | 196.319 | 59.0394 | 2.7964 | 3 | 1 | 29 | 38.91 |
NN=C1SC=C(C=C)N1C(=O)C=C | C=CC(=O)n1c(C=C)csc1=NN | false | CCC(C)C1C(CC)CCC1CC | N=c1[nH]ccs1 | 195.247 | 52.9739 | 0.7932 | 5 | 1 | 22 | 60.38 |
CC1C2C(COC(=O)S1(=O)=O)N2C | CC1C2C(COC(=O)S1(=O)=O)N2C | true | CC1C2CCC(C)C(C)(C)C(C)C12 | O=C1OCC2NC2CS1(=O)=O | 205.235 | 45.0688 | -0.3775 | 5 | 0 | 24 | 63.45 |
CC12CC(C1)C1=C(SN=C1N2)C=O | CC12CC(C1)c1c(nsc1C=O)N2 | false | CCC1CCC2CC3(C)CC(C3)C12 | c1snc2c1C1CC(C1)N2 | 194.259 | 51.5042 | 2.0172 | 4 | 1 | 23 | 41.99 |
NC1C2C(C=CCC12N)S(O)(=O)=O | NC1C2C(S(=O)(=O)O)C=CCC12N | false | CC1C2C(C(C)(C)C)CCCC12C | C1=CCC2CC2C1 | 204.251 | 47.4774 | -1.1427 | 4 | 3 | 25 | 106.41 |
CC1C=CC2(NC2CC#N)S1(=O)=O | CC1C=CC2(NC2CC#N)S1(=O)=O | true | CCCC1CC12CCC(C)C2(C)C | O=S1(=O)CC=CC12CN2 | 198.247 | 47.4065 | -0.05872 | 4 | 1 | 23 | 79.87 |
CC1(CC(=O)N1C=N)C1=NC=NS1 | CC1(c2ncns2)CC(=O)N1C=N | false | CCC1C(C)CC1(C)C1CCCC1 | O=C1CC(c2ncns2)N1 | 196.235 | 47.5077 | 0.59267 | 5 | 1 | 21 | 69.94 |
CC(C#C)C12CC1(C)S(=O)(=O)CO2 | C#CC(C)C12CC1(C)S(=O)(=O)CO2 | false | CCC(C)C12CCC(C)(C)C1(C)C2 | O=S1(=O)COC2CC21 | 200.259 | 48.6218 | 0.5594 | 3 | 0 | 25 | 43.37 |
OC1=CSC2=C1C1CC22NC1C=C2 | Oc1csc2c1C1CC23C=CC1N3 | false | CC1CCC2C1C1CC23CCC1C3 | C1=CC23CC(c4ccsc42)C1N3 | 191.255 | 51.0835 | 1.6779 | 3 | 2 | 22 | 32.26 |
CC12OS(=O)(=O)C1C(C=C2)=NN=C | C=NN=C1C=CC2(C)OS(=O)(=O)C12 | false | CCCC1CCC2(C)CC(C)(C)C12 | N=C1C=CC2OS(=O)(=O)C12 | 200.219 | 48.3218 | 0.1001 | 5 | 0 | 21 | 68.09 |
NN(C1=CCNC1)S(=O)(=O)CC#C | C#CCS(=O)(=O)N(N)C1=CCNC1 | false | CCCC(C)(C)C(C)C1CCCC1 | C1=CCNC1 | 201.251 | 49.5989 | -1.3878 | 4 | 2 | 24 | 75.43 |
CC1CC1(CCON=C)S(C)(=O)=O | C=NOCCC1(S(C)(=O)=O)CC1C | false | CCCCCC1(C(C)(C)C)CC1C | C1CC1 | 205.279 | 51.4738 | 0.8319 | 4 | 0 | 28 | 55.73 |
CCCC=NNC(=O)NS(C)(=O)=O | CCCC=NNC(=O)NS(C)(=O)=O | true | CCCCCCC(C)CC(C)(C)C | 207.255 | 49.9112 | 0.0311 | 4 | 2 | 26 | 87.63 | |
CC12CC(C1O)C1=C2C(Cl)=C(O)N1 | CC12CC(c3[nH]c(O)c(Cl)c31)C2O | false | CC1CC2C3CC(C)(C3C)C2C1C | c1cc2c([nH]1)C1CC2C1 | 199.637 | 48.1843 | 1.4932 | 2 | 3 | 23 | 56.25 |
ON1SN=C(CCC2(O)CC2)C1=O | O=c1c(CCC2(O)CC2)nsn1O | false | CC1CCC(CCC2(C)CC2)C1C | O=c1[nH]snc1CCC1CC1 | 202.235 | 46.0633 | -0.0004 | 6 | 2 | 23 | 75.35 |
OC1=CC2=CC(Cl)=CN2N1CC#C | C#CCn1c(O)cc2cc(Cl)cn21 | false | CCCC1C(C)CC2CC(C)CC21 | c1cc2cc[nH]n2c1 | 194.621 | 50.8948 | 1.733 | 3 | 1 | 20 | 29.57 |
CC(=C)C(CN)S(=O)(=O)NC=NO | C=C(C)C(CN)S(=O)(=O)NC=NO | false | CCCCC(C)(C)C(CC)C(C)C | 207.255 | 49.9904 | -0.7733 | 5 | 3 | 26 | 104.78 | |
CC=C(C)C1CC1CCS(C)(=O)=O | CC=C(C)C1CC1CCS(C)(=O)=O | true | CCC(C)C1CC1CCC(C)(C)C | C1CC1 | 202.319 | 55.3558 | 2.0234 | 2 | 0 | 31 | 34.14 |
CNN1C(=O)SN=C1C1CCC1C | CNn1c(C2CCC2C)nsc1=O | false | CCC1C(C)CCC1C1CCC1C | O=c1[nH]c(C2CCC2)ns1 | 199.279 | 52.7977 | 0.9916 | 5 | 1 | 26 | 46.92 |
CC1N=C2SC=CN2N=CC11CN1 | CC1N=C2SC=CN2N=CC12CN2 | false | CC1CC2CCCC2CCC12CC2 | C1=CN2N=CC3(CN=C2S1)CN3 | 194.263 | 54.6927 | 0.5923 | 5 | 1 | 23 | 49.9 |
CC1C(N)C1NCC1=C(Cl)C=CN1 | CC1C(N)C1NCc1[nH]ccc1Cl | false | CC1CCCC1CCC1C(C)C1C | c1c[nH]c(CNC2CC2)c1 | 199.685 | 53.5698 | 1.1033 | 2 | 3 | 27 | 53.84 |
CCC=NOCC(N)C1=NC=NS1 | CCC=NOCC(N)c1ncns1 | false | CCCCCCC(C)C1CCCC1 | c1ncsn1 | 200.267 | 51.5724 | 0.9503 | 6 | 1 | 25 | 73.39 |
CNC(COCOC)CS(N)(=O)=O | CNC(COCOC)CS(N)(=O)=O | true | CCCCCC(CC)CC(C)(C)C | 212.271 | 48.6499 | -1.5166 | 5 | 2 | 29 | 90.65 | |
O=C1NC(NC=NNCC#C)=CS1 | C#CCNN=CNc1csc(=O)[nH]1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 196.235 | 53.8901 | 0.0144 | 4 | 3 | 21 | 69.28 |
C=C1C=CN(CS(=O)(=O)C=C1)C=O | C=C1C=CN(C=O)CS(=O)(=O)C=C1 | false | CCC1CCC(C)CCC(C)(C)C1 | C=C1C=CNCS(=O)(=O)C=C1 | 199.231 | 49.1098 | 0.4143 | 3 | 0 | 22 | 54.45 |
NC(=O)C1(CCC1)C1=CNC=C1Cl | NC(=O)C1(c2c[nH]cc2Cl)CCC1 | false | CC1CCCC1C1(C(C)C)CCC1 | c1cc(C2CCC2)c[nH]1 | 198.653 | 50.5261 | 1.5751 | 1 | 2 | 24 | 58.88 |
O=CN1C2C1S(=O)(=O)C1=C2NCC1 | O=CN1C2C3=C(CCN3)S(=O)(=O)C21 | false | CCC1C2C3CCCC3C(C)(C)C12 | O=S1(=O)C2=C(NCC2)C2NC21 | 200.219 | 44.0445 | -1.2136 | 4 | 1 | 21 | 66.25 |
CC1=CC2NCC1OS(=O)(=O)C2N | CC1=CC2NCC1OS(=O)(=O)C2N | true | CC1CC2CCC1CC(C)(C)C2C | O=S1(=O)CC2C=CC(CN2)O1 | 204.251 | 47.3159 | -1.0821 | 5 | 2 | 25 | 81.42 |
ClC1=CN2N(C=C1)N=C(C=O)C2=O | O=Cc1nn2ccc(Cl)cn2c1=O | false | CCC1CC2CCC(C)CC2C1C | O=c1cnn2ccccn12 | 197.581 | 45.3085 | 0.2599 | 5 | 0 | 17 | 55.85 |
CC(C)C(C#C)C(C)S(=O)(=O)C=C | C#CC(C(C)C)C(C)S(=O)(=O)C=C | false | CCC(C(C)C)C(C)C(C)(C)CC | 200.303 | 55.7398 | 1.8386 | 2 | 0 | 29 | 34.14 | |
NC(=S)NN=CCCN1CC1C=O | NC(=S)NN=CCCN1CC1C=O | true | CCC1CC1CCCCCC(C)C | C1CN1 | 200.267 | 54.4551 | -0.9214 | 4 | 2 | 25 | 70.49 |
C=C1C=CC23CCN2S(=O)(=O)C=C13 | C=C1C=CC23CCN2S(=O)(=O)C=C13 | true | CC1CCC23CCC2C(C)(C)CC13 | C=C1C=CC23CCN2S(=O)(=O)C=C13 | 195.243 | 49.3368 | 0.7842 | 2 | 0 | 22 | 37.38 |
CNC(=S)NN(C=O)C(C)(C)CN | CNC(=S)NN(C=O)C(C)(C)CN | true | CCC(C)CC(CC)C(C)(C)CC | 204.299 | 55.8298 | -0.809 | 3 | 3 | 29 | 70.39 | |
CC1=CCCN(C=O)C(=S)NC1=O | CC1=CCCN(C=O)C(=S)NC1=O | true | CCC1CCCC(C)C(C)CC1C | O=C1C=CCCNC(=S)N1 | 198.247 | 51.8847 | 0.1959 | 3 | 1 | 23 | 49.41 |
CCC(N)C1=NSC2=C1C1CC1C2 | CCC(N)c1nsc2c1C1CC1C2 | false | CCC(C)C1CCC2CC3CC3C21 | c1nsc2c1C1CC1C2 | 194.303 | 53.8854 | 2.2125 | 3 | 1 | 27 | 38.91 |
NC(=S)NCC1CC2CNCC2=C1 | NC(=S)NCC1C=C2CNCC2C1 | false | CC(C)CCC1CC2CCCC2C1 | C1=C2CNCC2CC1 | 197.307 | 57.3378 | -0.0147 | 2 | 3 | 28 | 50.08 |
ON=C(OC1=C(O)SC=C1)C1CN1 | ON=C(Oc1ccsc1O)C1CN1 | false | CCC(CC1CCCC1C)C1CC1 | N=C(Oc1ccsc1)C1CN1 | 200.219 | 47.624 | 0.592 | 6 | 3 | 21 | 83.99 |
CC#CC1OC2=C(OC1=O)SN=N2 | CC#CC1Oc2nnsc2OC1=O | false | CCCC1CC2CCCC2CC1C | O=C1COc2nnsc2O1 | 196.187 | 43.41 | 0.2278 | 6 | 0 | 17 | 61.31 |
NC(=S)N1C=C2C=NN=CC22CC12 | NC(=S)N1C=C2C=NN=CC23CC13 | false | CC(C)C1CC2CCCCC23CC13 | C1=NN=CC23CC2NC=C13 | 192.247 | 54.5294 | 0.2584 | 3 | 1 | 21 | 53.98 |
ON1SC=C(C(=O)C#CC=O)C1=N | N=c1c(C(=O)C#CC=O)csn1O | false | CCCCC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 196.187 | 43.5187 | -0.34863 | 6 | 2 | 17 | 83.15 |
CS(=O)(=O)NC1CC2COC1C2O | CS(=O)(=O)NC1CC2COC1C2O | true | CC1C2CCC1C(CC(C)(C)C)C2 | C1CC2CC1CO2 | 207.251 | 45.6213 | -1.3162 | 4 | 2 | 26 | 75.63 |
CNN1C(=S)N(C)C2CC1(CN)C2 | CNN1C(=S)N(C)C2CC1(CN)C2 | true | CCC1C(C)C(C)C2CC1(CC)C2 | S=C1NC2CC(C2)N1 | 200.311 | 56.0671 | -0.487 | 3 | 2 | 29 | 44.53 |
NCC=NOCCC1=CC(N)=NS1 | NCC=NOCCc1cc(N)ns1 | false | CCCCCCCC1CCC(C)C1 | c1cnsc1 | 200.267 | 53.7288 | 0.2289 | 6 | 2 | 25 | 86.52 |
O=S(=O)(C#N)C1=CNN=CCOC1 | N#CS(=O)(=O)C1=CNN=CCOC1 | false | CCC(C)(C)C1CCCCCCC1 | C1=CNN=CCOC1 | 201.207 | 45.0625 | -0.67072 | 6 | 1 | 20 | 91.55 |
CC(C)C1=C(C)C=NC2=C1SN=C2 | Cc1cnc2cnsc2c1C(C)C | false | CC(C)C1C(C)CCC2CCCC21 | c1cnc2cnsc2c1 | 192.287 | 56.241 | 3.12312 | 3 | 0 | 25 | 25.78 |
CC1C2OC2C2=C(SC(O)=C2)C1=C | C=C1c2sc(O)cc2C2OC2C1C | false | CC1CC2C(C)C(C)C3CC3C2C1 | C=C1CC2OC2c2ccsc21 | 194.255 | 51.7958 | 2.5565 | 3 | 1 | 23 | 32.76 |
CC1NC2=CSC=C2C(=C)C1C#N | C=C1c2cscc2NC(C)C1C#N | false | CCC1C(C)CC2CCCC2C1C | C=C1CCNc2cscc21 | 190.271 | 55.5407 | 2.71508 | 3 | 1 | 23 | 35.82 |
COC(CC1OS(=O)(=O)C1N)C=C | C=CC(CC1OS(=O)(=O)C1N)OC | false | CCC(CC)CC1CC(C)(C)C1C | O=S1(=O)CCO1 | 207.251 | 47.3792 | -0.4091 | 5 | 1 | 26 | 78.62 |
CCC1=C(C(C)C#C)C(Cl)=C(C)N1 | C#CC(C)c1c(CC)[nH]c(C)c1Cl | false | CCC(C)C1C(CC)CC(C)C1C | c1cc[nH]c1 | 195.693 | 57.1657 | 3.27562 | 0 | 1 | 27 | 15.79 |
CC1=CC2=C(S1)C(CCC=O)CN2 | Cc1cc2c(s1)C(CCC=O)CN2 | false | CCCCC1CCC2CC(C)CC12 | c1cc2c(s1)CCN2 | 195.287 | 55.5847 | 2.54472 | 3 | 1 | 26 | 29.1 |
CNC1=C(C)S(=O)(=O)NC(=N)CO1 | CNC1=C(C)S(=O)(=O)NC(=N)CO1 | true | CCC1CCC(C)CC(C)(C)C1C | N=C1COC=CS(=O)(=O)N1 | 205.239 | 47.4939 | -0.67833 | 5 | 3 | 24 | 91.28 |
N#CCC1C2NCC2C2=C1N=NS2 | N#CCC1c2nnsc2C2CNC12 | false | CCCC1C2CCCC2C2CCC12 | C1c2nnsc2C2CNC12 | 192.247 | 47.4117 | 0.60438 | 5 | 1 | 21 | 61.6 |
CC1NN2C(=S)NC3CC23C=C1C | CC1=CC23CC2NC(=S)N3NC1C | false | CC1CC2C(C)CC3CC32CC1C | S=C1NC2CC23C=CCNN13 | 195.291 | 55.0634 | 0.5406 | 2 | 2 | 26 | 27.3 |
NC(CCC1=NC=C(O)S1)C(N)=O | NC(=O)C(N)CCc1ncc(O)s1 | false | CC1CCC(CCC(C)C(C)C)C1 | c1cscn1 | 201.251 | 49.2696 | -0.4061 | 5 | 3 | 24 | 102.23 |
COC1(CC1NC(N)=S)C(C)C=C | C=CC(C)C1(OC)CC1NC(N)=S | false | CCC(C)C1(CC)CC1CC(C)C | C1CC1 | 200.307 | 57.4271 | 0.7992 | 2 | 2 | 29 | 47.28 |
CC1NC(=O)N(O)C(=S)N(C)C=C1 | CC1C=CN(C)C(=S)N(O)C(=O)N1 | false | CC1CCC(C)C(C)C(C)C(C)C1 | O=C1NCC=CNC(=S)N1 | 201.251 | 51.1202 | 0.5197 | 3 | 2 | 24 | 55.81 |
CCC(NC)C(O)S(=O)(=O)C=CN | CCC(NC)C(O)S(=O)(=O)C=CN | true | CCCC(C)(C)C(C)C(CC)CC | 208.283 | 51.3927 | -0.8525 | 5 | 3 | 29 | 92.42 | |
C1CC2=C(CN1)OC1=CSN=C1C2 | c1snc2c1OC1=C(CCNC1)C2 | false | C1CCC2CC3CCCC3CC2C1 | c1snc2c1OC1=C(CCNC1)C2 | 194.259 | 50.9587 | 1.3254 | 4 | 1 | 23 | 34.15 |
NC(=O)C1=CSC(=N1)C(=C)NC=N | C=C(NC=N)c1nc(C(N)=O)cs1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1cscn1 | 196.235 | 51.5853 | 0.40937 | 4 | 3 | 21 | 91.86 |
CC1NC(=S)NC(CNN=C1)C=O | CC1C=NNCC(C=O)NC(=S)N1 | false | CCC1CCCCC(C)CC(C)C1 | S=C1NCC=NNCCN1 | 200.267 | 54.6781 | -1.0045 | 4 | 3 | 25 | 65.52 |
C=C1OC=C2C3NC3S(=O)(=O)OC12 | C=C1OC=C2C1OS(=O)(=O)C1NC21 | false | CC1CCC2C1CC(C)(C)C1CC21 | C=C1OC=C2C1OS(=O)(=O)C1NC21 | 201.203 | 42.8125 | -0.5593 | 5 | 1 | 20 | 74.54 |
CC1C(C)S(=O)(=O)N=C1N(C)C=N | CC1C(N(C)C=N)=NS(=O)(=O)C1C | false | CCC(C)C1CC(C)(C)C(C)C1C | O=S1(=O)CCC=N1 | 203.267 | 51.5275 | 0.29177 | 3 | 1 | 26 | 73.59 |
CC(=C)N1C(=N)C=C(Cl)C=C1C=C | C=Cc1cc(Cl)cc(=N)n1C(=C)C | false | CCC1CC(C)CC(C)C1C(C)C | N=c1cccc[nH]1 | 194.665 | 56.3917 | 2.75457 | 2 | 1 | 24 | 28.78 |
CC1C(C)=CC2CC2C(O)S1(=O)=O | CC1=CC2CC2C(O)S(=O)(=O)C1C | false | CC1CC2CC2C(C)C(C)(C)C1C | O=S1(=O)CC=CC2CC2C1 | 202.275 | 49.7426 | 0.7041 | 3 | 1 | 27 | 54.37 |
ON1C(=S)N(CC=C)C(=C)S1(=O)=O | C=CCN1C(=C)S(=O)(=O)N(O)C1=S | false | CCCC1C(C)C(C)C(C)(C)C1C | C=C1NC(=S)NS1(=O)=O | 220.275 | 51.1863 | 0.2651 | 4 | 1 | 21 | 60.85 |
OC(CC#N)C1=C2C=NOC2=NS1 | N#CCC(O)c1snc2oncc12 | false | CCCC(C)C1CCC2CCCC21 | c1noc2nscc12 | 195.203 | 44.8708 | 1.23138 | 6 | 1 | 18 | 82.94 |
CCCC(O)(CO)S(=O)(=O)C1CC1 | CCCC(O)(CO)S(=O)(=O)C1CC1 | true | CCCC(C)(CC)C(C)(C)C1CC1 | C1CC1 | 208.279 | 48.8854 | 0.0446 | 4 | 2 | 29 | 74.6 |
CC1=CCC2=C(SC=C2N)C(=C)O1 | C=C1OC(C)=CCc2c(N)csc21 | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1OC=CCc2ccsc21 | 193.271 | 56.3114 | 2.7775 | 3 | 1 | 24 | 35.25 |
CC(C1CO1)C1=C(CN)SC=C1C | Cc1csc(CN)c1C(C)C1CO1 | false | CCC1CCC(C)C1C(C)C1CC1 | c1cc(CC2CO2)cs1 | 197.303 | 55.1024 | 2.01752 | 3 | 1 | 28 | 38.55 |
CNC(CC=NNC(=S)NC)C=C | C=CC(CC=NNC(=S)NC)NC | false | CCC(C)CCCCC(CC)CC | 200.311 | 60.9471 | 0.2302 | 3 | 3 | 29 | 48.45 | |
OCC1CC2CS(=O)(=O)N(O)C2C1 | O=S1(=O)CC2CC(CO)CC2N1O | false | CCC1CC2CC(C)(C)C(C)C2C1 | O=S1(=O)CC2CCCC2N1 | 207.251 | 44.5001 | -0.5919 | 4 | 2 | 26 | 77.84 |
OC1=CC(C2CN2)=C(S1)C=CC#N | N#CC=Cc1sc(O)cc1C1CN1 | false | CCCCC1CC(C)CC1C1CC1 | c1cc(C2CN2)cs1 | 192.243 | 51.3745 | 1.63478 | 4 | 2 | 21 | 65.96 |
COCC=C1CCCN1S(C)(=O)=O | COCC=C1CCCN1S(C)(=O)=O | true | CCCCC1CCCC1C(C)(C)C | C=C1CCCN1 | 205.279 | 50.7428 | 0.5721 | 3 | 0 | 28 | 46.61 |
CC1=COC2C(CNC12)S(O)(=O)=O | CC1=COC2C1NCC2S(=O)(=O)O | false | CC1CCC2C1CCC2C(C)(C)C | C1=CC2NCCC2O1 | 205.235 | 45.7573 | -0.4828 | 4 | 2 | 24 | 75.63 |
CC1(C)NC1CN1SC(=O)NC1=N | CC1(C)NC1Cn1sc(=O)[nH]c1=N | false | CC1CC(C)C(CC2CC2(C)C)C1 | N=c1[nH]c(=O)sn1CC1CN1 | 200.267 | 49.7871 | -0.53223 | 5 | 3 | 25 | 83.58 |
CN1N=C(CC1C1CO1)S(O)(=O)=O | CN1N=C(S(=O)(=O)O)CC1C1CO1 | false | CC1CC(C(C)(C)C)CC1C1CC1 | C1=NNC(C2CO2)C1 | 206.223 | 44.8916 | -0.7094 | 5 | 1 | 23 | 82.5 |
NC1=NN=C2CC3=CSC=C3ON12 | Nc1nnc2n1Oc1cscc1C2 | false | CC1CCC2CC3CCCC3CC12 | c1scc2c1Cc1nncn1O2 | 194.219 | 47.5854 | 0.6681 | 6 | 1 | 19 | 65.96 |
CC#CCC1=CC2CC1OS2(=O)=O | CC#CCC1=CC2CC1OS2(=O)=O | true | CCCCC1CC2CC1CC2(C)C | O=S1(=O)OC2C=CC1C2 | 198.243 | 48.3478 | 0.8271 | 3 | 0 | 23 | 43.37 |
NC(=S)NCC1(OCC1C#C)C=C | C#CC1COC1(C=C)CNC(N)=S | false | CCC1CCC1(CC)CCC(C)C | C1COC1 | 196.275 | 55.9911 | 0.024 | 2 | 2 | 25 | 47.28 |
CC1CC2=C(C)N3C(=O)SC=C3N12 | Cc1c2n(c3csc(=O)n13)C(C)C2 | false | CC1CCC2C1C(C)C1CC(C)C12 | O=c1scc2n3c(cn12)CC3 | 194.259 | 52.686 | 1.58802 | 4 | 0 | 23 | 26.41 |
CN=C(NC=N)N1SC=C(C)C1=O | CN=C(NC=N)n1scc(C)c1=O | false | CCCC(CC)C1CCC(C)C1C | O=c1ccs[nH]1 | 198.251 | 53.9924 | 0.24879 | 5 | 2 | 23 | 70.24 |
CN(C)C1=CSC(=N1)C1CN1C=N | CN(C)c1csc(C2CN2C=N)n1 | false | CCC1CC1C1CCC(C(C)C)C1 | c1csc(C2CN2)n1 | 196.279 | 54.6717 | 1.17287 | 4 | 1 | 25 | 42.99 |
CCN(OC(C=C)C=NO)C(N)=S | C=CC(C=NO)ON(CC)C(N)=S | false | CCCC(CC)CC(CC)C(C)C | 203.267 | 54.5139 | 0.4981 | 4 | 2 | 26 | 71.08 | |
OC1CS(=O)(=O)C2C3C2C2NC3C12 | O=S1(=O)CC(O)C2C3NC2C2C3C21 | false | CC1CC(C)(C)C2C3C4CC(C14)C32 | O=S1(=O)CCC2C3NC2C2C3C21 | 201.247 | 44.7633 | -1.6395 | 4 | 2 | 24 | 66.4 |
CC1CNCC(C)C2=NC=C(O1)S2 | CC1CNCC(C)c2ncc(s2)O1 | false | CC1CCCC(C)C2CCC(C1)C2 | c1nc2sc1OCCNCC2 | 198.291 | 53.4887 | 1.6171 | 4 | 1 | 27 | 34.15 |
CCN=CNC1COCS(=O)(=O)C1 | CCN=CNC1COCS(=O)(=O)C1 | true | CCCCCC1CCCC(C)(C)C1 | O=S1(=O)CCCOC1 | 206.267 | 50.5625 | -0.6047 | 4 | 1 | 27 | 67.76 |
ON=C1CC2=CC3=C(N=CS3)C2N1 | ON=C1CC2=Cc3scnc3C2N1 | false | CCC1CC2CC3CCCC3C2C1 | N=C1CC2=Cc3scnc3C2N1 | 193.231 | 49.8062 | 1.3622 | 4 | 2 | 20 | 57.51 |
CC1C(CC=O)C1C(=C)S(N)(=O)=O | C=C(C1C(C)C1CC=O)S(N)(=O)=O | false | CCCC1C(C)C1C(C)C(C)(C)C | C1CC1 | 203.263 | 49.0722 | 0.2597 | 3 | 1 | 26 | 77.23 |
CC12CS(=O)(=O)CN1C2(C=O)C#C | C#CC1(C=O)N2CS(=O)(=O)CC21C | false | CCC1(CC)C2CC(C)(C)CC21C | O=S1(=O)CC2CN2C1 | 199.231 | 46.5258 | -0.9825 | 4 | 0 | 22 | 54.22 |
OCC=NOCCCS(=O)(=O)C=C | C=CS(=O)(=O)CCCON=CCO | false | CCCCCCCCC(C)(C)CC | 207.251 | 50.1306 | -0.0705 | 5 | 1 | 26 | 75.96 |
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