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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1COS(=O)(=O)C1C=C | C=CC1C(O)COS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 63.6 |
CC1=C(N)C2=C(O1)SN=C2 | Cc1oc2sncc2c1N | false | CC1CC2CCCC2C1C | c1cc2cnsc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
ClC1=CC=C2OCC2=C1Cl | Clc1ccc2c(c1Cl)CO2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CO2 | 175.014 | 40.794 | 2.8858 | 1 | 0 | 14 | 9.23 |
OCC1=CNC(C#C)=C1Cl | C#Cc1[nH]cc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 155.584 | 39.6605 | 1.1417 | 1 | 2 | 16 | 36.02 |
CC1=NN(O)C(C=C)=C1Cl | C=Cc1c(Cl)c(C)nn1O | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 158.588 | 39.2495 | 1.72522 | 3 | 1 | 17 | 38.05 |
ON1C=CCCCNC1=S | ON1C=CCCCNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCCCN1 | 158.226 | 42.6002 | 0.8596 | 2 | 2 | 20 | 35.5 |
CNN=C1NS(=O)(=O)C=C1 | CNN=C1C=CS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | N=C1C=CS(=O)(=O)N1 | 161.186 | 37.6902 | -1.034 | 4 | 2 | 17 | 70.56 |
C=CC1=NSC(CC#N)=C1 | C=Cc1cc(CC#N)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 150.206 | 41.522 | 1.85218 | 3 | 0 | 16 | 36.68 |
CN(C=O)C1=CC(C)=NS1 | Cc1cc(N(C)C=O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 156.21 | 41.318 | 1.04412 | 3 | 0 | 18 | 33.2 |
CC1=NOS(=O)(=O)C1CN | CC1=NOS(=O)(=O)C1CN | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=NO1 | 164.186 | 35.9562 | -0.9504 | 5 | 1 | 18 | 81.75 |
NS(=O)(=O)CC1CCCN1 | NS(=O)(=O)CC1CCCN1 | true | CC(C)(C)CC1CCCC1 | C1CCNC1 | 164.23 | 38.9989 | -0.9731 | 3 | 2 | 22 | 72.19 |
NC1=C2NC(=O)NC2=CS1 | Nc1scc2[nH]c(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cscc2[nH]1 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
NC1C=CC2C1N2C(N)=S | NC(=S)N1C2C=CC(N)C21 | false | CC(C)C1C2CCC(C)C21 | C1=CC2NC2C1 | 155.226 | 43.3158 | -0.8201 | 2 | 2 | 19 | 55.05 |
CC#CCCS(=O)(=O)C=O | CC#CCCS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 160.194 | 38.6043 | 0.0048 | 3 | 0 | 18 | 51.21 | |
CC(NN=C)C1=NSC=C1 | C=NNC(C)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.226 | 43.2137 | 1.4093 | 4 | 1 | 19 | 37.28 |
OCC1CN=C2C=NSN12 | OCC1CN=C2C=NSN21 | false | CCC1CCC2CCCC12 | C1=NSN2CCN=C12 | 157.198 | 41.0978 | -0.291 | 5 | 1 | 17 | 48.19 |
O=C1SN2CC3CN3C2=N1 | O=c1nc2n(s1)CC1CN21 | false | CC1CC2CC3CC3C2C1 | O=c1nc2n(s1)CC1CN21 | 155.182 | 37.508 | -0.493 | 5 | 0 | 15 | 37.9 |
CC=CC(C=O)S(C)(=O)=O | CC=CC(C=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 162.21 | 39.5098 | 0.1746 | 3 | 0 | 20 | 51.21 | |
CN1CC=CC2=C1SN=N2 | CN1CC=Cc2nnsc21 | false | CC1CCCC2CCCC12 | C1=Cc2nnsc2NC1 | 153.21 | 42.213 | 1.0011 | 4 | 0 | 17 | 29.02 |
CC=C(C=O)C1=CN=NS1 | CC=C(C=O)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
NNS(=O)(=O)C1=CCC=C1 | NNS(=O)(=O)C1=CCC=C1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 160.198 | 38.0829 | -0.3767 | 3 | 2 | 18 | 72.19 |
CC12CC(C1)NC(=S)N2N | CC12CC(C1)NC(=S)N2N | true | CC1CC2CC(C)(C2)C1C | S=C1NC2CC(C2)N1 | 157.242 | 43.1871 | -0.0287 | 2 | 2 | 21 | 41.29 |
CN1C=CC2=C(N)SC=C12 | Cn1ccc2c(N)scc21 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 152.222 | 45.2084 | 1.822 | 3 | 1 | 18 | 30.95 |
COS(=O)(=O)NC1CCC1 | COS(=O)(=O)NC1CCC1 | true | CCC(C)(C)CC1CCC1 | C1CCC1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
NCC1=CC2=C(SC=C2)S1 | NCc1cc2ccsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2s1 | 169.274 | 47.5934 | 2.4215 | 3 | 1 | 17 | 26.02 |
OC1CCS(=O)(=O)C(O)C1 | O=S1(=O)CCC(O)CC1O | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
CS(=O)(=O)OCC=CCN | CS(=O)(=O)OCC=CCN | true | CCCCCCC(C)(C)C | 165.214 | 38.9902 | -0.5225 | 4 | 1 | 21 | 69.39 | |
CC1=C2CC(=O)OC2=NS1 | Cc1snc2c1CC(=O)O2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2csnc2O1 | 155.178 | 36.19 | 0.91302 | 4 | 0 | 15 | 39.19 |
CCS(=O)(=O)NCC=CC | CC=CCNS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 163.242 | 42.2775 | 0.5018 | 2 | 1 | 23 | 46.17 | |
CC1C2N1C(=S)N(O)C2=C | C=C1C2C(C)N2C(=S)N1O | false | CC1C(C)C2C(C)C2C1C | C=C1NC(=S)N2CC12 | 156.21 | 40.4525 | 0.5625 | 2 | 1 | 18 | 26.48 |
CC(C)NC1COS1(=O)=O | CC(C)NC1COS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCO1 | 165.214 | 36.9315 | -0.3295 | 4 | 1 | 21 | 55.4 |
NS(=O)(=O)C1(O)CC1C#C | C#CC1CC1(O)S(N)(=O)=O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 161.182 | 34.997 | -1.3834 | 3 | 2 | 17 | 80.39 |
CC1=C(Cl)C2=C(ON=C2)S1 | Cc1sc2oncc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2cnoc2s1 | 173.624 | 41.633 | 2.85112 | 3 | 0 | 14 | 26.03 |
CC#CC1=C(O)NC(=O)S1 | CC#Cc1sc(=O)[nH]c1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 155.178 | 39.1565 | 0.5134 | 3 | 2 | 15 | 53.09 |
CN=CN1C=CCS1(=O)=O | CN=CN1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
NC(=N)CC1=C(Cl)C=NS1 | N=C(N)Cc1sncc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 175.644 | 42.7421 | 1.27497 | 3 | 2 | 16 | 62.76 |
NN1SC(O)=C(C=C)C1=N | C=Cc1c(O)sn(N)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 157.198 | 40.0699 | 0.09147 | 5 | 3 | 17 | 75.03 |
CC1=C(Cl)C=CC2=C1CC2 | Cc1c(Cl)ccc2c1CC2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CC2 | 152.624 | 43.597 | 2.74702 | 0 | 0 | 19 | 0 |
CC(C)=CC1=CC(N)=NS1 | CC(C)=Cc1cc(N)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
CC=CC1=C(C)C=C(C)S1 | CC=Cc1sc(C)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.262 | 48.501 | 3.39804 | 1 | 0 | 22 | 0 |
CS(=O)(=O)CC(=O)NC=N | CS(=O)(=O)CC(=O)NC=N | true | CCCC(C)CC(C)(C)C | 164.186 | 36.6372 | -1.24573 | 4 | 2 | 18 | 87.09 | |
CCCN(C=NO)C(N)=S | CCCN(C=NO)C(N)=S | true | CCCC(CCC)C(C)C | 161.23 | 44.0609 | 0.3595 | 3 | 2 | 21 | 61.85 | |
NN=C1SNC=C1C1CO1 | NN=c1s[nH]cc1C1CO1 | false | CCC1CCCC1C1CC1 | N=c1s[nH]cc1C1CO1 | 157.198 | 37.1131 | -0.0781 | 4 | 2 | 17 | 66.7 |
CN=C(NS(C)(=O)=O)C=O | CN=C(C=O)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.186 | 37.4025 | -1.2372 | 4 | 1 | 18 | 75.6 | |
CN=C1C2CN2C(=S)N1O | CN=C1C2CN2C(=S)N1O | true | CCC1C(C)C(C)C2CC12 | N=C1NC(=S)N2CC12 | 157.198 | 40.0765 | -0.3114 | 3 | 1 | 17 | 38.84 |
CC1=CSN=C1COC=O | Cc1csnc1COC=O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 37.704 | 1.12452 | 4 | 0 | 17 | 39.19 |
CN(O)S(=O)(=O)CCC#C | C#CCCS(=O)(=O)N(C)O | false | CCCCC(C)(C)C(C)C | 163.198 | 36.7863 | -0.3395 | 3 | 1 | 19 | 57.61 | |
CCCCN=CNC(N)=S | CCCCN=CNC(N)=S | true | CCCCCCCC(C)C | 159.258 | 48.1881 | 0.648 | 2 | 2 | 23 | 50.41 | |
C=CCNCS(=O)(=O)C=O | C=CCNCS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 163.198 | 38.737 | -0.6755 | 4 | 1 | 19 | 63.24 | |
CC(C#C)N1N=CSC1=O | C#CC(C)n1ncsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ncs1 | 154.194 | 39.918 | 0.499 | 4 | 0 | 16 | 34.89 |
CNC(=O)C1=CC(O)=CS1 | CNC(=O)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 39.374 | 0.8133 | 3 | 2 | 17 | 49.33 |
CC1(CO)CS(=O)(=O)NN1 | CC1(CO)CS(=O)(=O)NN1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCNN1 | 166.202 | 35.549 | -1.825 | 4 | 3 | 20 | 78.43 |
OC1=CN=NC2=CSN=C12 | Oc1cnnc2csnc12 | false | CC1CCCC2CCCC12 | c1cc2nscc2nn1 | 153.166 | 36.8748 | 0.7919 | 5 | 1 | 13 | 58.9 |
NCC1=NC2=C(SC=C2)S1 | NCc1nc2ccsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2s1 | 170.262 | 45.3884 | 1.8165 | 4 | 1 | 16 | 38.91 |
CCN(C)S(=O)(=O)NC=C | C=CNS(=O)(=O)N(C)CC | false | CCCC(C)(C)C(C)CC | 164.23 | 40.5565 | -0.084 | 2 | 1 | 22 | 49.41 | |
CC1=NC=C(O)C(N)=C1Cl | Cc1ncc(O)c(N)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
CC1(COS(=O)(=O)N1)C=C | C=CC1(C)COS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)NCCO1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
C=C1C(=O)NC(=N)S1(=O)=O | C=C1C(=O)NC(=N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | C=C1C(=O)NC(=N)S1(=O)=O | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
C=CC1=COS(=O)(=O)C1=C | C=CC1=COS(=O)(=O)C1=C | true | CCC1CCC(C)(C)C1C | C=C1C=COS1(=O)=O | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
CC1C(N)CC2=C1C=CS2 | CC1c2ccsc2CC1N | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 153.25 | 44.4134 | 1.735 | 2 | 1 | 21 | 26.02 |
NC1C=CCC2=CSN=C12 | NC1C=CCc2csnc21 | false | CC1CCCC2CCCC12 | C1=CCc2nscc2C1 | 152.222 | 41.8864 | 1.2552 | 3 | 1 | 18 | 38.91 |
ClC1=CNC(=O)C2=C1CN2 | O=c1[nH]cc(Cl)c2c1NC2 | false | CC1CCC(C)C2CCC12 | O=c1[nH]ccc2c1NC2 | 156.572 | 39.3994 | 0.9538 | 2 | 2 | 15 | 44.89 |
CC#CC1=C(C)SN=C1N | CC#Cc1c(N)nsc1C | false | CCCC1C(C)CCC1C | c1cnsc1 | 152.222 | 43.8154 | 1.40512 | 3 | 1 | 18 | 38.91 |
OC1=C(SC=C1)C=CC#C | C#CC=Cc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 150.202 | 43.8508 | 2.1001 | 2 | 1 | 16 | 20.23 |
O=S1(=O)COC(=CC1)C#N | N#CC1=CCS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CC=COC1 | 159.166 | 33.4348 | -0.20362 | 4 | 0 | 15 | 67.16 |
CC(CCN)C1=NC=NS1 | CC(CCN)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.242 | 41.9954 | 0.9904 | 4 | 1 | 21 | 51.8 |
CC1=COC(=C)S(=O)(=O)C1 | C=C1OC=C(C)CS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1OC=CCS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1=C(N)C(=N)S(=O)(=O)N1 | CC1=C(N)C(=N)S(=O)(=O)N1 | true | CC1CC(C)(C)C(C)C1C | N=C1C=CNS1(=O)=O | 161.186 | 36.6696 | -0.91313 | 4 | 3 | 17 | 96.04 |
CCC=CCS(=O)(=O)C=O | CCC=CCS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 162.21 | 39.9683 | 0.5576 | 3 | 0 | 20 | 51.21 | |
NS(=O)(=O)CNCC1CC1 | NS(=O)(=O)CNCC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 164.23 | 38.7009 | -0.768 | 3 | 2 | 22 | 72.19 |
NCS(=O)(=O)NN1CCC1 | NCS(=O)(=O)NN1CCC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 165.218 | 37.2999 | -1.5573 | 4 | 2 | 21 | 75.43 |
NC1=CC2=C(S1)C(=C)CN2 | C=C1CNc2cc(N)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1CNc2ccsc21 | 152.222 | 46.2551 | 1.769 | 3 | 2 | 18 | 38.05 |
CNN1CC2CN2S1(=O)=O | CNN1CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)NCC2CN21 | 163.202 | 35.1795 | -1.6346 | 3 | 1 | 19 | 52.42 |
ClC1=C2C=CC(=O)N2C=C1 | O=C1C=Cc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | O=C1C=Cc2cccn21 | 153.568 | 39.1025 | 1.8085 | 2 | 0 | 14 | 22 |
CC1=CN=C2SNC(=O)N12 | Cc1cnc2s[nH]c(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2nccn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CN(C=CC#N)S(N)(=O)=O | CN(C=CC#N)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 161.186 | 35.6232 | -0.84102 | 3 | 1 | 17 | 87.19 | |
CC1=C(N)C(O)=C(S1)C#N | Cc1sc(C#N)c(O)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 154.194 | 39.8482 | 1.216 | 4 | 2 | 16 | 70.04 |
COC1=C2CC=CC2=NS1 | COc1snc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 153.206 | 41.404 | 1.721 | 3 | 0 | 17 | 22.12 |
NN1C=NS(=O)(=O)C2CC12 | NN1C=NS(=O)(=O)C2CC21 | false | CC1CCC(C)(C)C2CC12 | O=S1(=O)N=CNC2CC21 | 161.186 | 35.6312 | -1.3253 | 4 | 1 | 17 | 75.76 |
CC12CC(OS1(=O)=O)C2O | CC12CC(OS1(=O)=O)C2O | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)OC2CC1C2 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 63.6 |
C=C1CCS(=O)(=O)N1C=O | C=C1CCS(=O)(=O)N1C=O | true | CCC1C(C)CCC1(C)C | C=C1CCS(=O)(=O)N1 | 161.182 | 35.4468 | -0.308 | 3 | 0 | 17 | 54.45 |
CNCC1CNNS1(=O)=O | CNCC1CNNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNN1 | 165.218 | 37.7729 | -1.988 | 4 | 3 | 21 | 70.23 |
C=CN(C=O)C(=S)NC=N | C=CN(C=O)C(=S)NC=N | true | CCCC(C)C(CC)CC | 157.198 | 42.6174 | 0.06987 | 3 | 2 | 17 | 56.19 | |
CC1CS(=O)(=O)ON1C=N | CC1CS(=O)(=O)ON1C=N | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCNO1 | 164.186 | 34.9565 | -0.44103 | 4 | 1 | 18 | 70.46 |
COC1=C2CN(C)C2=CS1 | COc1scc2c1CN2C | false | CCC1CCC2C(C)CC12 | c1scc2c1CN2 | 155.222 | 42.978 | 1.7065 | 3 | 0 | 19 | 12.47 |
CCC(=C)C1=NSC(N)=N1 | C=C(CC)c1nsc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
CCCNC(=S)N(C)C=C | C=CN(C)C(=S)NCCC | false | CCCCC(C)C(C)CC | 158.27 | 48.8517 | 1.3462 | 1 | 1 | 24 | 15.27 | |
CN1C(=C)CN=CNC1=S | C=C1CN=CNC(=S)N1C | false | CC1CCCCC(C)C1C | C=C1CN=CNC(=S)N1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
O=CC=CCC1=NN=CS1 | O=CC=CCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 154.194 | 38.817 | 0.8357 | 4 | 0 | 16 | 42.85 |
CS(=O)(=O)C=CC(O)C#C | C#CC(O)C=CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 | |
CC1=C(O)C(C=NO)=CS1 | Cc1scc(C=NO)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.194 | 40.1013 | 1.57022 | 4 | 2 | 17 | 52.82 |
OC1CCCOS(=O)(=O)C1 | O=S1(=O)CC(O)CCCO1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCCO1 | 166.198 | 34.9796 | -0.5125 | 4 | 1 | 20 | 63.6 |
O=S(=O)(C#C)C(C#N)C#N | C#CS(=O)(=O)C(C#N)C#N | false | CCC(CC)C(C)(C)CC | 154.15 | 32.7668 | -0.59234 | 4 | 0 | 12 | 81.72 | |
CC1=C(NSC1=NN)C=C | C=Cc1[nH]sc(=NN)c1C | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 155.226 | 43.2481 | 0.80202 | 3 | 2 | 19 | 54.17 |
O=C1CC(C1)C1=CSN=N1 | O=C1CC(c2csnn2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2csnn2)C1 | 154.194 | 36.891 | 0.9846 | 4 | 0 | 16 | 42.85 |
CN1NS(=O)(=O)C2CC12C | CN1NS(=O)(=O)C2CC21C | false | CC1CC(C)(C)C2CC12C | O=S1(=O)NNC2CC21 | 162.214 | 36.6285 | -0.7028 | 3 | 1 | 20 | 49.41 |
CCNC(C)C1=NC=NS1 | CCNC(C)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.242 | 42.0007 | 1.2086 | 4 | 1 | 21 | 37.81 |
ClC1=CN(C=O)C(=N)N=C1 | N=c1ncc(Cl)cn1C=O | false | CCC1CC(C)CCC1C | N=c1nccc[nH]1 | 157.56 | 35.2402 | 0.05427 | 4 | 1 | 14 | 58.74 |
CC(O)C1=NOC(C)=C1Cl | Cc1onc(C(C)O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 161.588 | 36.8838 | 1.68972 | 3 | 1 | 18 | 46.26 |
CC1=C(N)SC2=NCCN12 | CC1=C(N)SC2=NCCN21 | false | CC1CC2CCCC2C1C | C1=CN2CCN=C2S1 | 155.226 | 43.4864 | 0.5525 | 4 | 1 | 19 | 41.62 |
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