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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ONS(=O)(=O)C1=CCNC1 | O=S(=O)(NO)C1=CCNC1 | false | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 164.186 | 34.7947 | -1.2179 | 4 | 3 | 18 | 78.43 |
CC#CC1=C(SC=C1)C#C | C#Cc1sccc1C#CC | false | CCCC1CCCC1CC | c1ccsc1 | 146.214 | 44.806 | 2.1008 | 1 | 0 | 16 | 0 |
CC1=C(CN)C(CN)=CS1 | Cc1scc(CN)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.254 | 44.8388 | 0.97392 | 3 | 2 | 22 | 52.04 |
CC1=C2OC(=O)CC2=NS1 | Cc1snc2c1OC(=O)C2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2nscc2O1 | 155.178 | 36.19 | 0.91302 | 4 | 0 | 15 | 39.19 |
COCOC1=CSC=C1C | COCOc1cscc1C | false | CCCCC1CCCC1C | c1ccsc1 | 158.222 | 41.56 | 2.03922 | 3 | 0 | 20 | 18.46 |
OC1CNCC2=C1C=CS2 | OC1CNCc2sccc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CNCC2 | 155.222 | 40.9855 | 0.8847 | 3 | 2 | 19 | 32.26 |
OC1=CSC(=C1)C1CCC1 | Oc1csc(C2CCC2)c1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCC2)c1 | 154.234 | 42.5758 | 2.7212 | 2 | 1 | 20 | 20.23 |
COC=CC1=C(O)SN=C1 | COC=Cc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.194 | 39.8218 | 1.4658 | 4 | 1 | 17 | 42.35 |
C=NN1C=COCS1(=O)=O | C=NN1C=COCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)COC=CN1 | 162.17 | 35.3998 | -0.3073 | 4 | 0 | 16 | 58.97 |
CC=C(C)C1=NC(=O)NS1 | CC=C(C)c1nc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
C#CC=CCC1=CSN=N1 | C#CC=CCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 150.206 | 41.586 | 1.27 | 3 | 0 | 16 | 25.78 |
COS(=O)(=O)CC#CC#N | COS(=O)(=O)CC#CC#N | true | CCCCCC(C)(C)CC | 159.166 | 34.1848 | -0.51042 | 4 | 0 | 15 | 67.16 | |
C=NNCC1CS(=O)(=O)O1 | C=NNCC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
CCC(OC=C)S(C)(=O)=O | C=COC(CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
C=CC#CC1CNC(=S)N1 | C=CC#CC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 152.222 | 45.4974 | 0.0221 | 1 | 2 | 18 | 24.06 |
CNC(=S)N1NC(=O)C=C1 | CNC(=S)n1ccc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH][nH]1 | 157.198 | 42.1084 | -0.4712 | 3 | 2 | 17 | 49.82 |
NS(=O)(=O)C1CC(C1)C#C | C#CC1CC(S(N)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 159.21 | 38.4522 | -0.3133 | 2 | 1 | 19 | 60.16 |
C1C2CN1CC1=C2C=CS1 | c1cc2c(s1)CN1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | c1cc2c(s1)CN1CC2C1 | 151.234 | 42.337 | 1.6609 | 2 | 0 | 19 | 3.24 |
CN1C=C(CC=O)SC1=O | Cn1cc(CC=O)sc1=O | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.328 | 0.1882 | 4 | 0 | 17 | 39.07 |
NC(=S)N(C=O)C1CNC1 | NC(=S)N(C=O)C1CNC1 | true | CCC(C(C)C)C1CCC1 | C1CNC1 | 159.214 | 41.3461 | -1.3398 | 3 | 2 | 19 | 58.36 |
C=NN1CC1C1=CSC=N1 | C=NN1CC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CN2)cs1 | 153.21 | 41.11 | 1.1154 | 4 | 0 | 17 | 28.26 |
CC1C=CS(=O)(=O)NN1C | CC1C=CS(=O)(=O)NN1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCNN1 | 162.214 | 38.4205 | -0.3316 | 3 | 1 | 20 | 49.41 |
CC1=NSC(CC2CC2)=C1 | Cc1cc(CC2CC2)sn1 | false | CC1CCC(CC2CC2)C1 | c1cc(CC2CC2)sn1 | 153.25 | 43.279 | 2.40402 | 2 | 0 | 21 | 12.89 |
CC(C)(C#C)S(=O)(=O)NN | C#CC(C)(C)S(=O)(=O)NN | false | CCC(C)(C)C(C)(C)CC | 162.214 | 39.1549 | -0.8087 | 3 | 2 | 20 | 72.19 | |
C1NC2C1OC1=NSC=C21 | c1snc2c1C1NCC1O2 | false | C1CC2CC3CCC3C2C1 | c1snc2c1C1NCC1O2 | 154.194 | 37.2737 | 0.5484 | 4 | 1 | 16 | 34.15 |
CC1=C(O)N=CC(Cl)=C1O | Cc1c(O)ncc(Cl)c1O | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 159.572 | 37.3136 | 1.45462 | 3 | 2 | 16 | 53.35 |
OCCN1CCNS1(=O)=O | O=S1(=O)NCCN1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)NCCN1 | 166.202 | 35.5813 | -1.8713 | 3 | 2 | 20 | 69.64 |
COCC#CC1=NC=NS1 | COCC#Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.663 | 0.536 | 4 | 0 | 16 | 35.01 |
O=S1(=O)OC=CC2CNC12 | O=S1(=O)OC=CC2CNC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)OC=CC2CNC21 | 161.182 | 34.4255 | -0.5944 | 4 | 1 | 17 | 55.4 |
CCCC(=C)S(=O)(=O)C=O | C=C(CCC)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 162.21 | 39.7183 | 0.9052 | 3 | 0 | 20 | 51.21 | |
CC(O)S(=O)(=O)C=CC#N | CC(O)S(=O)(=O)C=CC#N | true | CCCCC(C)(C)C(C)C | 161.182 | 35.3536 | -0.22322 | 4 | 1 | 17 | 78.16 | |
O=CC1=CC2=C(CC=C2)S1 | O=Cc1cc2c(s1)CC=C2 | false | CCC1CC2CCCC2C1 | C1=Cc2ccsc2C1 | 150.202 | 42.4445 | 2.1299 | 2 | 0 | 16 | 17.07 |
CN1CC1(C=O)S(N)(=O)=O | CN1CC1(C=O)S(N)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CN1 | 164.186 | 34.5322 | -1.8845 | 4 | 1 | 18 | 80.24 |
NCC1CN2SC(=O)N=C12 | NCC1Cn2sc(=O)nc21 | false | CCC1CC2CC(C)CC12 | O=c1nc2n(s1)CC2 | 157.198 | 38.1694 | -0.6393 | 5 | 1 | 17 | 60.91 |
CN(C=O)N=CS(C)(=O)=O | CN(C=O)N=CS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.186 | 37.1628 | -0.9375 | 4 | 0 | 18 | 66.81 | |
CC1ON=CC2=C1N=NS2 | CC1ON=Cc2snnc21 | false | CC1CCCC2CCCC12 | C1=NOCc2nnsc21 | 155.182 | 37.003 | 0.9632 | 5 | 0 | 15 | 47.37 |
CCN1C=C(NC)SC1=O | CCn1cc(NC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 158.226 | 43.7997 | 0.9714 | 4 | 1 | 20 | 34.03 |
CC1(CNNC(N)=S)CC1 | CC1(CNNC(N)=S)CC1 | true | CC(C)CCCC1(C)CC1 | C1CC1 | 159.258 | 45.2648 | 0.1243 | 2 | 3 | 23 | 50.08 |
OC1=C2C=NC=NC2=NS1 | Oc1snc2ncncc12 | false | CC1CCC2CCCCC12 | c1ncc2csnc2n1 | 153.166 | 36.8748 | 0.7919 | 5 | 1 | 13 | 58.9 |
CC=CC1=CNC(S1)=NO | CC=Cc1c[nH]c(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.21 | 40.7272 | 1.3992 | 3 | 2 | 18 | 48.38 |
C=C1CCS(=O)(=O)C1C#C | C#CC1C(=C)CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | C=C1CCS(=O)(=O)C1 | 156.206 | 40.1648 | 0.3629 | 2 | 0 | 18 | 34.14 |
NCS(=O)(=O)N1CCCO1 | NCS(=O)(=O)N1CCCO1 | true | CCC(C)(C)C1CCCC1 | C1CNOC1 | 166.202 | 35.2492 | -1.1303 | 4 | 1 | 20 | 72.63 |
NN1C=COC=CNC1=S | Nn1ccocc[nH]c1=S | false | CC1CCCCCCC1C | S=c1[nH]ccocc[nH]1 | 157.198 | 39.6611 | 0.97689 | 4 | 2 | 17 | 59.88 |
CNC(=N)C1=NC=C(O)S1 | CNC(=N)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 39.6672 | 0.39347 | 4 | 3 | 17 | 69 |
OS(=O)(=O)C1=CNN=CC1 | O=S(=O)(O)C1=CNN=CC1 | false | CC(C)(C)C1CCCCC1 | C1=CNN=CC1 | 162.17 | 35.8763 | -0.3053 | 4 | 2 | 16 | 78.76 |
C=C1CNS(=O)(=O)C=CC1 | C=C1CC=CS(=O)(=O)NC1 | false | CC1CCCC(C)(C)CC1 | C=C1CC=CS(=O)(=O)NC1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CCNN=C1NC=C(O)S1 | CCNN=c1[nH]cc(O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 159.214 | 39.5742 | 0.207 | 4 | 3 | 19 | 60.41 |
ClC1=CN2CCC2=C1C#C | C#Cc1c(Cl)cn2c1CC2 | false | CCC1C(C)CC2CCC21 | c1cc2n(c1)CC2 | 151.596 | 41.081 | 1.6789 | 1 | 0 | 16 | 4.93 |
CNN=CCC1=CN=CS1 | CNN=CCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 43.3697 | 0.8908 | 4 | 1 | 19 | 37.28 |
CC(CNC(N)=S)=CC#N | CC(=CC#N)CNC(N)=S | false | CCCC(C)CCC(C)C | 155.226 | 44.1581 | 0.28948 | 2 | 2 | 19 | 61.84 | |
NC1=CN=C(C=C)C(Cl)=C1 | C=Cc1ncc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 154.6 | 43.7504 | 1.9602 | 2 | 1 | 17 | 38.91 |
COC1=CSN2N=CN=C12 | COc1csn2ncnc12 | false | CCC1CCC2CCCC12 | c1nc2ccsn2n1 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
OC1CC2=C(Cl)C=CN=C12 | OC1Cc2c(Cl)ccnc21 | false | CC1CC2C(C)CCCC12 | c1cnc2c(c1)CC2 | 155.584 | 37.9108 | 1.3245 | 2 | 1 | 16 | 33.12 |
CCC(CC)C1=CC=CS1 | CCC(CC)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.278 | 47.642 | 3.6517 | 1 | 0 | 24 | 0 |
CCC1=NC=C2C=CSN12 | CCc1ncc2ccsn12 | false | CCC1CCC2CCCC12 | c1cc2cncn2s1 | 152.222 | 42.447 | 1.9582 | 3 | 0 | 18 | 17.3 |
O=C1CCCC2=CSC=C12 | O=C1CCCc2cscc21 | false | CC1CCCC2CCCC12 | O=C1CCCc2cscc21 | 152.218 | 41.5875 | 2.2671 | 2 | 0 | 18 | 17.07 |
NC1=CN=NC(C=C)=C1Cl | C=Cc1nncc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 155.588 | 41.5454 | 1.3552 | 3 | 1 | 16 | 51.8 |
CC1(N)CN(C(N)=S)C1=O | CC1(N)CN(C(N)=S)C1=O | true | CC(C)C1CC(C)(C)C1C | O=C1CCN1 | 159.214 | 41.0908 | -1.2104 | 3 | 2 | 19 | 72.35 |
NN(C=CC1CO1)C(N)=S | NC(=S)N(N)C=CC1CO1 | false | CC(C)C(C)CCC1CC1 | C1CO1 | 159.214 | 41.6918 | -0.6818 | 3 | 2 | 19 | 67.81 |
CN1C(=N)NC2=C1SC=C2 | Cn1c(=N)[nH]c2ccsc21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2ccsc2[nH]1 | 153.21 | 41.0014 | 1.04737 | 3 | 2 | 17 | 44.57 |
C=CC(C=O)C1=NSN=N1 | C=CC(C=O)c1nnsn1 | false | CCC(CC)C1CCCC1 | c1nnsn1 | 155.182 | 36.706 | 0.4016 | 5 | 0 | 15 | 55.74 |
CS(=O)(=O)C(=O)OCC#C | C#CCOC(=O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.166 | 35.0248 | -0.1992 | 4 | 0 | 16 | 60.44 | |
CCS(=O)(=O)C=NN1CC1 | CCS(=O)(=O)C=NN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 162.214 | 39.5258 | -0.32 | 4 | 0 | 20 | 49.51 |
CS(=O)(=O)CC(O)CC#C | C#CCC(O)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.21 | 39.1676 | -0.5848 | 3 | 1 | 20 | 54.37 | |
CCC1=C(CC=C)SN=C1 | C=CCc1sncc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 153.25 | 45.393 | 2.434 | 2 | 0 | 21 | 12.89 |
NC(=S)NNCC(=C)C=O | C=C(C=O)CNNC(N)=S | false | CCC(C)CCCC(C)C | 159.214 | 43.1278 | -0.9207 | 3 | 3 | 19 | 67.15 | |
CS(=O)(=O)C(=C)C(O)C#C | C#CC(O)C(=C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 | |
CON(C=C)C(=S)NN=C | C=CN(OC)C(=S)NN=C | false | CCCC(C)C(CC)CC | 159.214 | 44.3277 | 0.4834 | 3 | 1 | 19 | 36.86 | |
CC(O)C=CS(=O)(=O)C#C | C#CS(=O)(=O)C=CC(C)O | false | CCC(C)(C)CCC(C)C | 160.194 | 38.5736 | -0.1136 | 3 | 1 | 18 | 54.37 | |
CNCC1=C(CO)N=NS1 | CNCc1snnc1CO | false | CCCC1CCCC1CC | c1csnn1 | 159.214 | 38.5955 | -0.2502 | 5 | 2 | 19 | 58.04 |
CNC1=C(N=NS1)C(C)C | CNc1snnc1C(C)C | false | CCC1CCCC1C(C)C | c1csnn1 | 157.242 | 43.5447 | 1.7032 | 4 | 1 | 21 | 37.81 |
COC(=C)C1=NC=C(N)S1 | C=C(OC)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 42.5694 | 1.3424 | 4 | 1 | 18 | 48.14 |
CC(C)C1=CSN=C1CN | CC(C)c1csnc1CN | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
CC1=CC(=CS1)C1CNC1 | Cc1cc(C2CNC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2CNC2)cs1 | 153.25 | 44.6667 | 1.74332 | 2 | 1 | 21 | 12.03 |
CC1CC11NN=CS1(=O)=O | CC1CC12NN=CS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)C=NNC12CC2 | 160.198 | 37.0595 | -0.3162 | 4 | 1 | 18 | 58.53 |
C=CCC(=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(=C)CC=C | false | CCCC(C)C(C)(C)CC | 156.206 | 41.7068 | 1.0817 | 2 | 0 | 18 | 34.14 | |
COCCS(=O)(=O)NN=C | C=NNS(=O)(=O)CCOC | false | CCCCC(C)(C)CCC | 166.202 | 38.3475 | -0.8322 | 4 | 1 | 20 | 67.76 | |
CC1CNN(C1)S(C)(=O)=O | CC1CNN(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1CNNC1 | 164.23 | 38.7165 | -0.5977 | 3 | 1 | 22 | 49.41 |
CCC1CS(=O)(=O)CCO1 | CCC1CS(=O)(=O)CCO1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCOCC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
NCC1=CSC(C#C)=C1N | C#Cc1scc(CN)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 152.222 | 44.5578 | 0.7703 | 3 | 2 | 18 | 52.04 |
CN=C1SC=C(C=O)N1C | CN=c1scc(C=O)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 156.21 | 40.1645 | 0.4296 | 4 | 0 | 18 | 34.36 |
O=S1(=O)C2CC3CC1C2N3 | O=S1(=O)C2CC3CC1C2N3 | true | CC1(C)C2CC3CC2C1C3 | O=S1(=O)C2CC3CC1C2N3 | 159.21 | 36.4415 | -0.7138 | 3 | 1 | 19 | 46.17 |
CCN1N(O)C=C(Cl)C1=N | CCn1c(=N)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | N=c1cc[nH][nH]1 | 161.592 | 36.1452 | 0.67967 | 4 | 2 | 18 | 53.94 |
CC1=C2N=CN=CC2=CS1 | Cc1scc2cncnc12 | false | CC1CCC2CCCCC12 | c1ncc2cscc2n1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
C=NN1CC2=CSN=C2C1 | C=NN1Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | c1snc2c1CNC2 | 153.21 | 40.91 | 1.0743 | 4 | 0 | 17 | 28.49 |
CC1=NC2CC2S(=O)(=O)N1 | CC1=NC2CC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)NC=NC2CC21 | 160.198 | 37.3575 | -0.5213 | 3 | 1 | 18 | 58.53 |
COC1=CSN(C)C1=NN | COc1csn(C)c1=NN | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 159.214 | 39.5924 | -0.1304 | 5 | 1 | 19 | 52.54 |
NN1C=CC2=C1C(Cl)=CS2 | Nn1ccc2scc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2sccc2[nH]1 | 172.64 | 44.9754 | 2.07 | 3 | 1 | 15 | 30.95 |
CC1NN(C)S(=O)(=O)C1N | CC1NN(C)S(=O)(=O)C1N | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCNN1 | 165.218 | 37.2559 | -1.5605 | 4 | 2 | 21 | 75.43 |
CNC1=CC=C(O)C=C1Cl | CNc1ccc(O)cc1Cl | false | CCC1CCC(C)CC1C | c1ccccc1 | 157.6 | 42.6635 | 2.0873 | 2 | 2 | 18 | 32.26 |
CC1C2OC2C=CS1(=O)=O | CC1C2OC2C=CS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)C=CC2OC2C1 | 160.194 | 36.1828 | 0.0844 | 3 | 0 | 18 | 46.67 |
CNC(C)C1=CC(=O)NS1 | CNC(C)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 158.226 | 42.4144 | 0.7168 | 3 | 2 | 20 | 44.89 |
CC(O)CN(C)S(C)(=O)=O | CC(O)CN(C)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 167.23 | 39.1546 | -0.7414 | 3 | 1 | 23 | 57.61 | |
CC1=CN2SC=NC2=NC1 | CC1=CN2SC=NC2=NC1 | true | CC1CCC2CCCC2C1 | C1=CN2SC=NC2=NC1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
O=S1(=O)C2OC3C2COC13 | O=S1(=O)C2OC3C2COC31 | false | CC1(C)C2CCC3C2CC31 | O=S1(=O)C2OC3C2COC31 | 162.166 | 30.8108 | -0.8878 | 4 | 0 | 16 | 52.6 |
CC1=C2CCC2=C(S1)C=C | C=Cc1sc(C)c2c1CC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CC2 | 150.246 | 46.555 | 2.79812 | 1 | 0 | 20 | 0 |
N=C1NC(C=CC=O)=NS1 | N=c1[nH]c(C=CC=O)ns1 | false | CCCCC1CCC(C)C1 | N=c1[nH]cns1 | 155.182 | 37.4174 | 0.16277 | 4 | 2 | 15 | 69.6 |
NNC=NC1=C(Cl)C=CO1 | NNC=Nc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 159.576 | 39.1931 | 1.0561 | 3 | 2 | 16 | 63.55 |
CC1CCOC2=CSN=C12 | CC1CCOc2csnc21 | false | CC1CCCC2CCCC12 | c1snc2c1OCCC2 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
CCN(N)S(=O)(=O)C#CC | CC#CS(=O)(=O)N(N)CC | false | CCCC(C)(C)C(C)CC | 162.214 | 38.9372 | -0.5074 | 3 | 1 | 20 | 63.4 |
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