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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1SC(=CC1=N)C1CC1 | N=c1cc(C2CC2)sn1O | false | CC1CC(C2CC2)CC1C | N=c1cc(C2CC2)s[nH]1 | 156.21 | 37.3232 | 1.14377 | 4 | 2 | 18 | 49.01 |
C1CC2OC1C1=C2N=NS1 | C1CC2OC1c1nnsc12 | false | C1CC2C3CCC(C3)C2C1 | C1CC2OC1c1nnsc12 | 154.194 | 35.71 | 1.4443 | 4 | 0 | 16 | 35.01 |
C=C1OCC2(CN2)S1(=O)=O | C=C1OCC2(CN2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | C=C1OCC2(CN2)S1(=O)=O | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 65.31 |
CN(CCN)C1=CSN=C1 | CN(CCN)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.242 | 44.4384 | 0.538 | 4 | 1 | 21 | 42.15 |
CC1=C(C=NS1)C(O)CO | Cc1sncc1C(O)CO | false | CCC(C)C1CCCC1C | c1cnsc1 | 159.21 | 38.8966 | 0.47722 | 4 | 2 | 19 | 53.35 |
COC1=CC=CNC(=S)N1 | COC1=CC=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CC=CN1 | 156.21 | 43.1014 | 0.4656 | 2 | 2 | 18 | 33.29 |
CC1CC1CN(O)C(N)=S | CC1CC1CN(O)C(N)=S | true | CC(C)C(C)CC1CC1C | C1CC1 | 160.242 | 42.5489 | 0.5772 | 2 | 2 | 22 | 49.49 |
NC(=N)C(O)C1=CSC=C1 | N=C(N)C(O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 156.21 | 41.1929 | 0.71747 | 3 | 3 | 18 | 70.1 |
CNNC1=NSC(OC)=C1 | CNNc1cc(OC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 159.214 | 41.3484 | 0.698 | 5 | 2 | 19 | 46.18 |
NC(=S)N1C=CC=C1CO | NC(=S)n1cccc1CO | false | CCC1CCCC1C(C)C | c1cc[nH]c1 | 156.21 | 42.5382 | 0.0721 | 3 | 2 | 18 | 51.18 |
CC(C)(CN)ONC(N)=S | CC(C)(CN)ONC(N)=S | true | CCC(C)(C)CCC(C)C | 163.246 | 44.1395 | -0.5115 | 3 | 3 | 23 | 73.3 | |
OC12CC1C(=C)S(=O)(=O)C2 | C=C1C2CC2(O)CS1(=O)=O | false | CC1C2CC2(C)CC1(C)C | C=C1C2CC2CS1(=O)=O | 160.194 | 35.9836 | -0.3205 | 3 | 1 | 18 | 54.37 |
CC1=CSN=C1C(=C)C=C | C=CC(=C)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
CC1(CN(N)S1(=O)=O)C=C | C=CC1(C)CN(N)S1(=O)=O | false | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 162.214 | 38.4152 | -0.5498 | 3 | 1 | 20 | 63.4 |
NC1=C(O)C(CCO)=CS1 | Nc1scc(CCO)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 159.21 | 41.186 | 0.5707 | 4 | 3 | 19 | 66.48 |
CNCC1(CO1)S(N)(=O)=O | CNCC1(S(N)(=O)=O)CO1 | false | CCCC1(C(C)(C)C)CC1 | C1CO1 | 166.202 | 35.7169 | -1.7792 | 4 | 2 | 20 | 84.72 |
ON=C1SNC2=C1NCC2 | ON=c1s[nH]c2c1NCC2 | false | CCC1CCC2CCCC12 | N=c1s[nH]c2c1NCC2 | 157.198 | 38.2129 | 0.3341 | 4 | 3 | 17 | 60.41 |
CC=C(C)N1SC(=O)N=C1 | CC=C(C)n1cnc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 156.21 | 41.995 | 1.1855 | 4 | 0 | 18 | 34.89 |
OC1=CSC(O)=C1N1CC1 | Oc1csc(O)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(N2CC2)cs1 | 157.194 | 39.8616 | 0.9793 | 4 | 2 | 17 | 43.47 |
CC=NOCC1=CC=CS1 | CC=NOCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.222 | 43.274 | 2.2704 | 3 | 0 | 19 | 21.59 |
OCCC1=CC(Cl)=CC=N1 | OCCc1cc(Cl)ccn1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 157.6 | 40.0368 | 1.2698 | 2 | 1 | 18 | 33.12 |
NCC=CS(=O)(=O)ON=C | C=NOS(=O)(=O)C=CCN | false | CCCCC(C)(C)CCC | 164.186 | 37.7482 | -0.5792 | 5 | 1 | 18 | 81.75 | |
CN=C1SNC(CN)=C1C | CN=c1s[nH]c(CN)c1C | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 157.242 | 42.7851 | 0.37382 | 3 | 2 | 21 | 54.17 |
C1C2ON3N=CSC3=NC12 | C1=NN2OC3CC3N=C2S1 | false | C1CC2CC3CC3CC2C1 | C1=NN2OC3CC3N=C2S1 | 155.182 | 38.635 | 0.4206 | 5 | 0 | 15 | 37.19 |
CC1CC1S(=O)(=O)C(O)=O | CC1CC1S(=O)(=O)C(=O)O | false | CC1CC1C(C)(C)C(C)C | C1CC1 | 164.182 | 34.5136 | 0.4876 | 3 | 1 | 18 | 71.44 |
O=S1(=O)CCC1C1CCC1 | O=S1(=O)CCC1C1CCC1 | true | CC1(C)CCC1C1CCC1 | O=S1(=O)CCC1C1CCC1 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
CC1OC1(C=C)S(C)(=O)=O | C=CC1(S(C)(=O)=O)OC1C | false | CCC1(C(C)(C)C)CC1C | C1CO1 | 162.21 | 38.3188 | 0.332 | 3 | 0 | 20 | 46.67 |
O=S1(=O)CC2CCCC1O2 | O=S1(=O)CC2CCCC1O2 | true | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CCCC1O2 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CC(C)(C)C1=NNC(=O)S1 | CC(C)(C)c1n[nH]c(=O)s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1[nH]ncs1 | 158.226 | 41.4347 | 1.1289 | 3 | 1 | 20 | 45.75 |
ClC1=COC=C1C=CC=O | O=CC=Cc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.568 | 38.816 | 2.1451 | 2 | 0 | 15 | 30.21 |
CC1C2(O)CC(C2)S1(=O)=O | CC1C2(O)CC(C2)S1(=O)=O | true | CC1C2(C)CC(C2)C1(C)C | O=S1(=O)CC2CC1C2 | 162.21 | 36.3536 | -0.3032 | 3 | 1 | 20 | 54.37 |
CN1N=C(C)C2=C1C=CS2 | Cc1nn(C)c2ccsc12 | false | CC1CC(C)C2CCCC12 | c1cc2[nH]ncc2s1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
CC12COC1CNS2(=O)=O | CC12COC1CNS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)NCC2OCC21 | 163.198 | 35.0675 | -0.9231 | 3 | 1 | 19 | 55.4 |
NCC1CNC2=C1SC=N2 | NCC1CNc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCN2 | 155.226 | 42.3991 | 0.6109 | 4 | 2 | 19 | 50.94 |
N=C1SN2CC(=O)CC2=N1 | N=c1nc2n(s1)CC(=O)C2 | false | CC1CC2CC(C)CC2C1 | N=c1nc2n(s1)CC(=O)C2 | 155.182 | 34.6697 | -0.45073 | 5 | 1 | 15 | 58.74 |
CN=C1SNC2=C1NC2=O | CN=c1s[nH]c2c1NC2=O | false | CCC1CCC2C(C)CC12 | N=c1s[nH]c2c1NC2=O | 155.182 | 38.1099 | 0.1724 | 3 | 2 | 15 | 57.25 |
COC1=C2OC=CC2=CS1 | COc1scc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2o1 | 154.19 | 40.643 | 2.5029 | 3 | 0 | 16 | 22.37 |
C=C1CC=NOCS1(=O)=O | C=C1CC=NOCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CC=NOCS1(=O)=O | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CC(O)CC1=C(N)SC=C1 | CC(O)Cc1ccsc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.238 | 44.1162 | 1.2536 | 3 | 2 | 21 | 46.25 |
NCC=CS(=O)(=O)NC=N | N=CNS(=O)(=O)C=CCN | false | CCCCC(C)(C)CCC | 163.202 | 39.0336 | -1.01473 | 4 | 3 | 19 | 96.04 | |
CCC1C=C(C)NS1(=O)=O | CCC1C=C(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CC1CN2C(=O)NSC2=N1 | CC1CN2C(=O)NSC2=N1 | true | CC1CC2CCC(C)C2C1 | O=C1NSC2=NCCN12 | 157.198 | 39.7257 | 0.4179 | 3 | 1 | 17 | 44.7 |
NN=C1C=CC2=C1SC=N2 | NN=C1C=Cc2ncsc21 | false | CCC1CCC2CCCC12 | N=C1C=Cc2ncsc21 | 151.194 | 41.8724 | 0.8327 | 4 | 1 | 15 | 51.27 |
C=CCCN1CCNC1=S | C=CCCN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 156.254 | 46.9877 | 0.7526 | 1 | 1 | 22 | 15.27 |
NN=C1OC(=CS1)[N+]([O-])=O | NN=c1oc([N+](=O)[O-])cs1 | false | CCC1CCC(C(C)C)C1 | N=c1occs1 | 161.142 | 32.9898 | 0.0237 | 6 | 1 | 13 | 94.66 |
CCN1N=CC(=C)S1(=O)=O | C=C1C=NN(CC)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1C=NNS1(=O)=O | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
CCNN=COS(C)(=O)=O | CCNN=COS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 38.0975 | -0.4846 | 5 | 1 | 20 | 67.76 | |
N#CCC1=CC(=NS1)C#N | N#CCc1cc(C#N)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 149.178 | 36.146 | 1.08086 | 4 | 0 | 13 | 60.47 |
NC1=CC(OC=C)=C(O)S1 | C=COc1cc(N)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.194 | 41.2212 | 1.5582 | 4 | 2 | 17 | 55.48 |
COC=C(C)NS(N)(=O)=O | COC=C(C)NS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 37.0089 | -0.7128 | 3 | 2 | 20 | 81.42 | |
COC1=CC2OC2S1(=O)=O | COC1=CC2OC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2OC21 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 55.9 |
CN1SC(=O)C=C1C=NN | Cn1sc(=O)cc1C=NN | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.198 | 41.3414 | -0.2606 | 5 | 1 | 17 | 60.38 |
OCC(C=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(C=C)CO | false | CCC(CC)C(C)(C)CC | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 | |
O=CN1SC=C(C#C)C1=O | C#Cc1csn(C=O)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 153.162 | 38.6625 | -0.0706 | 4 | 0 | 13 | 39.07 |
C=COS(=O)(=O)C#CC=C | C=CC#CS(=O)(=O)OC=C | false | CCCCC(C)(C)CCC | 158.178 | 38.1748 | 0.6232 | 3 | 0 | 16 | 43.37 | |
CCN=C1NC(OC)=CS1 | CCN=c1[nH]c(OC)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 158.226 | 41.3257 | 1.0054 | 3 | 1 | 20 | 37.38 |
CC1=C(N)SC(=N1)C1CO1 | Cc1nc(C2CO2)sc1N | false | CC1CC(C2CC2)CC1C | c1csc(C2CO2)n1 | 156.21 | 39.9564 | 1.10502 | 4 | 1 | 18 | 51.44 |
NN=CC=CC1=CSC=N1 | NN=CC=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.21 | 43.8274 | 1.1008 | 4 | 1 | 17 | 51.27 |
NC1=CN=C(CN2CC2)S1 | Nc1cnc(CN2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CN2CC2)n1 | 155.226 | 41.8034 | 0.5409 | 4 | 1 | 19 | 41.92 |
C#CCC1=C(C=CS1)C#N | C#CCc1sccc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 147.202 | 41.571 | 1.79548 | 2 | 0 | 15 | 23.79 |
OC1=C(N=CS1)C(=C)C=C | C=CC(=C)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 153.206 | 43.0098 | 2.0479 | 3 | 1 | 17 | 33.12 |
CC(=O)NN1CCNC1=S | CC(=O)NN1CCNC1=S | true | CC(C)CC1CCCC1C | S=C1NCCN1 | 159.214 | 41.1234 | -0.7724 | 2 | 2 | 19 | 44.37 |
CC1CN1C1=C(N)N=CS1 | CC1CN1c1scnc1N | false | CC1CCCC1C1CC1C | c1ncc(N2CC2)s1 | 155.226 | 43.3344 | 0.9338 | 4 | 1 | 19 | 41.92 |
OC1=C(Cl)C=CC=NC1=O | O=c1ncccc(Cl)c1O | false | CC1CCCCC(C)C1C | O=c1cccccn1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CNC1=C(N=C(N)S1)C#N | CNc1sc(N)nc1C#N | false | CCC1CC(C)CC1CC | c1cscn1 | 154.198 | 40.7881 | 0.63868 | 5 | 2 | 16 | 74.73 |
CN1C=C(Cl)C(CCN)=N1 | Cn1cc(Cl)c(CCN)n1 | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 159.62 | 40.9764 | 0.5747 | 3 | 1 | 20 | 43.84 |
NN1C=CC2=CSC(O)=C12 | Nn1ccc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | c1cc2cscc2[nH]1 | 154.194 | 41.6302 | 1.1222 | 4 | 2 | 16 | 51.18 |
OC(C=C)S(=O)(=O)CC#N | C=CC(O)S(=O)(=O)CC#N | false | CCCC(C)(C)C(C)CC | 161.182 | 35.6036 | -0.57082 | 4 | 1 | 17 | 78.16 | |
C=CCC1=C2CCC2=CS1 | C=CCc1scc2c1CC2 | false | CCCC1CCC2CCC12 | c1scc2c1CC2 | 150.246 | 45.628 | 2.5752 | 1 | 0 | 20 | 0 |
C1C=CC=CC2=C1N=CS2 | C1=CCc2ncsc2C=C1 | false | C1CCC2CCCC2CC1 | C1=CCc2ncsc2C=C1 | 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
CC(=CCN)C1=CN=NS1 | CC(=CCN)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
NC(CC=C)C1=CSC=C1 | C=CCC(N)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 153.25 | 46.0614 | 2.324 | 2 | 1 | 21 | 26.02 |
NS(=O)(=O)C1CCC(=O)C1 | NS(=O)(=O)C1CCC(=O)C1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CCCC1 | 163.198 | 35.7532 | -0.6035 | 3 | 1 | 19 | 77.23 |
ClC1=C(NC(C=C)=C1)C=C | C=Cc1cc(Cl)c(C=C)[nH]1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 153.612 | 45.9847 | 2.9541 | 0 | 1 | 18 | 15.79 |
OCC1=CC(C=CO)=CS1 | OC=Cc1csc(CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 41.9046 | 1.7691 | 3 | 2 | 18 | 40.46 |
CCCCNC(=S)N(C)O | CCCCNC(=S)N(C)O | true | CCCCCC(C)C(C)C | 162.258 | 45.0582 | 0.982 | 2 | 2 | 24 | 35.5 | |
CNC1=NC(=NS1)C#CC | CC#Cc1nsc(NC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 153.21 | 42.0077 | 0.9512 | 4 | 1 | 17 | 37.81 |
NC1=CC=C2OCC2=C1Cl | Nc1ccc2c(c1Cl)CO2 | false | CC1CCC2CCC2C1C | c1ccc2c(c1)CO2 | 155.584 | 40.1964 | 1.8146 | 2 | 1 | 16 | 35.25 |
C=CCOS(=O)(=O)C1CN1 | C=CCOS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 65.31 |
N=CN1SC=C(C#C)C1=O | C#Cc1csn(C=N)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 152.178 | 40.6957 | 0.34627 | 4 | 1 | 14 | 45.85 |
CC(=N)N=C1SC=CN1O | CC(=N)N=c1sccn1O | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 157.198 | 38.4572 | 0.68477 | 4 | 2 | 17 | 61.37 |
CC1=CSC(O1)=NN1CC1 | Cc1csc(=NN2CC2)o1 | false | CC1CCC(CC2CC2)C1 | c1csc(=NN2CC2)o1 | 156.21 | 38.458 | 0.78082 | 4 | 0 | 18 | 28.51 |
S=C(N1CC1)N1CCC=N1 | S=C(N1CC1)N1CCC=N1 | true | CC(C1CCCC1)C1CC1 | S=C(N1CC1)N1CCC=N1 | 155.226 | 43.986 | 0.2784 | 2 | 0 | 19 | 18.61 |
OC1=CSC(=C1)C#CC=O | O=CC#Cc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.174 | 38.9258 | 1.0041 | 3 | 1 | 14 | 37.3 |
NCC(O)C1=CC(Cl)=CN1 | NCC(O)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 160.604 | 39.8169 | 0.6602 | 2 | 3 | 19 | 62.04 |
S1C=CC(=N1)N1C=CN=C1 | c1cn(-c2ccsn2)cn1 | false | C1CCC(C2CCCC2)C1 | c1cn(-c2ccsn2)cn1 | 151.194 | 39.236 | 1.3288 | 4 | 0 | 15 | 30.71 |
CC12NCC(C=C1)S2(=O)=O | CC12C=CC(CN1)S2(=O)=O | false | CC12CCC(CC1)C2(C)C | O=S1(=O)C2C=CC1NC2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
C1NC2=NN3C=CSC3=C12 | c1cn2nc3c(c2s1)CN3 | false | C1CC2CC3CCC3C2C1 | c1cn2nc3c(c2s1)CN3 | 151.194 | 40.3957 | 1.3213 | 4 | 1 | 15 | 29.33 |
CCC(CO)OS(C)(=O)=O | CCC(CO)OS(C)(=O)=O | true | CCC(CC)CC(C)(C)C | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 | |
CCN(C)N1SC=NC1=O | CCN(C)n1scnc1=O | false | CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 159.214 | 41.056 | -0.1075 | 5 | 0 | 19 | 38.13 |
CNNC1=CC=C(Cl)C=N1 | CNNc1ccc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1ccncc1 | 157.604 | 41.9294 | 1.2813 | 3 | 2 | 18 | 36.95 |
CN(C(=O)C=C)S(N)(=O)=O | C=CC(=O)N(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.186 | 36.0742 | -1.1657 | 3 | 1 | 18 | 80.47 | |
CCCC1=C(Cl)C(O)=CS1 | CCCc1scc(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 176.668 | 44.9888 | 3.0596 | 2 | 1 | 19 | 20.23 |
CC(OC=C)C1=CSN=C1 | C=COC(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.222 | 41.811 | 2.3642 | 3 | 0 | 19 | 22.12 |
C=C(C1CC1)C1=CSN=N1 | C=C(c1csnn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | C=C(c1csnn1)C1CC1 | 152.222 | 41.667 | 1.9613 | 3 | 0 | 18 | 25.78 |
O=S1(=O)ON=CC11CCC1 | O=S1(=O)ON=CC12CCC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)ON=CC12CCC2 | 161.182 | 35.0788 | 0.2549 | 4 | 0 | 17 | 55.73 |
CC1C2N1N=CNS2(=O)=O | CC1C2N1N=CNS2(=O)=O | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)NC=NN2CC21 | 161.186 | 35.6365 | -1.1071 | 4 | 1 | 17 | 61.54 |
OC1C2CNNC(=S)NC12 | OC1C2CNNC(=S)NC12 | true | CC1CCCC2C(C)C2C1 | S=C1NNCC2CC2N1 | 159.214 | 40.1569 | -1.672 | 3 | 4 | 19 | 56.32 |
OC1C(CC=O)CS1(=O)=O | O=CCC1CS(=O)(=O)C1O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 164.182 | 33.9646 | -1.0616 | 4 | 1 | 18 | 71.44 |
C1CCC2=C(OC1)SN=N2 | C1CCc2nnsc2OC1 | false | C1CCC2CCCC2CC1 | C1CCc2nnsc2OC1 | 156.21 | 38.342 | 1.2532 | 4 | 0 | 18 | 35.01 |
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