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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CON=CC1=CSC=C1Cl | CON=Cc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 175.64 | 43.932 | 2.3818 | 3 | 0 | 16 | 21.59 |
CC(C)CCS(=O)(=O)NO | CC(C)CCS(=O)(=O)NO | true | CCC(C)(C)CCC(C)C | 167.23 | 38.164 | 0.3411 | 3 | 2 | 23 | 66.4 |
|
ClC1=CSN2C(=C)CN=C12 | C=C1CN=C2C(Cl)=CSN12 | false | CC1CCC2C(C)CCC12 | C=C1CN=C2C=CSN12 | 172.64 | 44.808 | 1.9562 | 3 | 0 | 15 | 15.6 |
CNC1=C(CN)OC=C1Cl | CNc1c(Cl)coc1CN | false | CCC1CCC(C)C1CC | c1ccoc1 | 160.604 | 41.1561 | 1.4334 | 3 | 2 | 19 | 51.19 |
N=C1CC2=CSC(=O)N2N1 | N=C1Cc2csc(=O)n2N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2csc(=O)n2N1 | 155.182 | 39.3704 | -0.01333 | 4 | 2 | 15 | 57.88 |
C=C1CC(=O)C2=C1N=CS2 | C=C1CC(=O)c2scnc21 | false | CC1CC(C)C2CCCC12 | C=C1CC(=O)c2scnc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
O=CC1=CS(=O)(=O)CNC1 | O=CC1=CS(=O)(=O)CNC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNC1 | 161.182 | 35.9365 | -0.9553 | 4 | 1 | 17 | 63.24 |
O=CC1OC(C#C)S1(=O)=O | C#CC1OC(C=O)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)COC1 | 160.15 | 32.4778 | -1.0843 | 4 | 0 | 14 | 60.44 |
OC1=C(Cl)C=C(NC=N)N1 | N=CNc1cc(Cl)c(O)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.576 | 39.8739 | 1.39267 | 2 | 4 | 16 | 71.9 |
COS(=O)(=O)C=CN1CC1 | COS(=O)(=O)C=CN1CC1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 163.198 | 36.6418 | -0.2506 | 4 | 0 | 19 | 46.38 |
CN1NC2=C(SC=C2)N=C1 | CN1C=Nc2sccc2N1 | false | CC1CCC2CCCC2C1 | C1=Nc2sccc2NN1 | 153.21 | 43.8567 | 1.6802 | 4 | 1 | 17 | 27.63 |
CCNNC(=S)NC=CC | CC=CNC(=S)NNCC | false | CCCCC(C)CCCC | 159.258 | 47.3601 | 0.5086 | 2 | 3 | 23 | 36.09 |
|
CN1CCNC(=S)N1C=C | C=CN1C(=S)NCCN1C | false | CCC1C(C)CCCC1C | S=C1NCCNN1 | 157.242 | 45.2667 | 0.1668 | 2 | 1 | 21 | 18.51 |
CC(C)NN=C1OC=CS1 | CC(C)NN=c1occs1 | false | CC(C)CCC1CCCC1 | N=c1occs1 | 158.226 | 40.4197 | 1.1548 | 4 | 1 | 20 | 37.53 |
C1OC=CC2=C(O1)C=CS2 | C1=Cc2sccc2OCO1 | false | C1CCC2CCCC2CC1 | C1=Cc2sccc2OCO1 | 154.19 | 39.933 | 2.0853 | 3 | 0 | 16 | 18.46 |
NC(=S)NCC=COC=C | C=COC=CCNC(N)=S | false | CCCCCCCC(C)C | 158.226 | 45.2101 | 0.4934 | 2 | 2 | 20 | 47.28 |
|
NC1=CC=C2N1SC=C2Cl | Nc1ccc2c(Cl)csn12 | false | CC1CCC2C(C)CCC12 | c1cc2ccsn2c1 | 172.64 | 44.6964 | 2.2364 | 3 | 1 | 15 | 30.43 |
CC=C(NS(N)(=O)=O)C=C | C=CC(=CC)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.214 | 40.1969 | -0.1307 | 2 | 2 | 20 | 72.19 |
|
CC=CC1=CCNS1(=O)=O | CC=CC1=CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CC(O)S(=O)(=O)C1CN1C | CC(O)S(=O)(=O)C1CN1C | true | CC1CC1C(C)(C)C(C)C | C1CN1 | 165.214 | 37.0186 | -0.989 | 4 | 1 | 21 | 57.38 |
O=S1(=O)NC2CC2C11CO1 | O=S1(=O)NC2CC2C12CO2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)NC2CC2C12CO2 | 161.182 | 32.6335 | -0.9656 | 3 | 1 | 17 | 58.7 |
CC1=NC=C(S1)C(O)CO | Cc1ncc(C(O)CO)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.21 | 38.8966 | 0.47722 | 4 | 2 | 19 | 53.35 |
C#CC1=C2C=NSN2C=N1 | C#Cc1ncn2sncc12 | false | CCC1CCC2CCCC12 | c1ncn2sncc12 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
CN(CC1=CSC=C1)C=N | CN(C=N)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.238 | 44.5697 | 1.78697 | 2 | 1 | 20 | 27.09 |
CN(C=NC=O)S(C)(=O)=O | CN(C=NC=O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 164.186 | 37.1628 | -0.9375 | 3 | 0 | 18 | 66.81 |
|
CC1CNCCN1C(N)=S | CC1CNCCN1C(N)=S | true | CC(C)C1CCCCC1C | C1CNCCN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
CC1=C(C)NC(=S)NNC1 | CC1=C(C)NC(=S)NNC1 | true | CC1CCCC(C)C(C)C1 | S=C1NC=CCNN1 | 157.242 | 45.2461 | 0.2626 | 2 | 3 | 21 | 36.09 |
CC(C=C)=C(C)S(N)(=O)=O | C=CC(C)=C(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 161.226 | 41.6782 | 0.7548 | 2 | 1 | 21 | 60.16 |
|
CC=C1CC2=CSC=C2C1 | CC=C1Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | C=C1Cc2cscc2C1 | 150.246 | 45.484 | 2.793 | 1 | 0 | 20 | 0 |
NCC1=NC2=C(O1)C=NS2 | NCc1nc2sncc2o1 | false | CCC1CC2CCCC2C1 | c1nc2sncc2o1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
OCC1CC1C1=CN=NS1 | OCC1CC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CC1 | 156.21 | 37.8428 | 0.6339 | 4 | 1 | 18 | 46.01 |
CCC1=C2CCOC2=CS1 | CCc1scc2c1CCO2 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 154.234 | 42.896 | 2.2454 | 2 | 0 | 20 | 9.23 |
CCNC1=C(C)SC(N)=C1 | CCNc1cc(N)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.254 | 47.6321 | 2.07052 | 3 | 2 | 22 | 38.05 |
CC1=NOC(OC=C)=C1Cl | C=COc1onc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 159.572 | 37.075 | 2.15872 | 3 | 0 | 16 | 35.26 |
CC(C=C)C1=C(N)N=NS1 | C=CC(C)c1snnc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 155.226 | 42.9334 | 1.4098 | 4 | 1 | 19 | 51.8 |
C1OC2=C(SN=C2)C2NC12 | c1nsc2c1OCC1NC21 | false | C1CC2CCC3CC3C2C1 | c1nsc2c1OCC1NC21 | 154.194 | 37.2737 | 0.5484 | 4 | 1 | 16 | 44.06 |
O=S1(=O)CC2CCCC2N1 | O=S1(=O)CC2CCCC2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CCCC2N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
NC1CC1C1=CNC(=N)S1 | N=c1[nH]cc(C2CC2N)s1 | false | CC1CCC(C2CC2C)C1 | N=c1[nH]cc(C2CC2)s1 | 155.226 | 39.8578 | 0.37027 | 3 | 3 | 19 | 65.66 |
OCCCNC1=CSN=N1 | OCCCNc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 159.214 | 40.1015 | 0.3324 | 5 | 2 | 19 | 58.04 |
C=C1C2CS(=O)(=O)C1CO2 | C=C1C2CS(=O)(=O)C1CO2 | true | CC1C2CCC1C(C)(C)C2 | C=C1C2CS(=O)(=O)C1CO2 | 160.194 | 36.4548 | -0.2616 | 3 | 0 | 18 | 43.37 |
NC1=CC(C=CC=O)=CS1 | Nc1cc(C=CC=O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.206 | 43.8294 | 1.5424 | 3 | 1 | 17 | 43.09 |
NCC(NS(N)(=O)=O)C=C | C=CC(CN)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 165.218 | 39.2823 | -1.7072 | 3 | 3 | 21 | 98.21 |
|
OC1C2CC=NN2S1(=O)=O | O=S1(=O)C(O)C2CC=NN21 | false | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CC=NN21 | 162.17 | 33.6626 | -1.2917 | 4 | 1 | 16 | 69.97 |
O=S1(=O)C2C3C4CN2C1C34 | O=S1(=O)C2C3C4CN2C1C43 | false | CC1(C)C2C3CC4C2C4C31 | O=S1(=O)C2C3C4CN2C1C43 | 157.194 | 33.6718 | -0.7416 | 3 | 0 | 17 | 37.38 |
OCC1=NN2CC2S1(=O)=O | O=S1(=O)C(CO)=NN2CC21 | false | CCC1CC2CC2C1(C)C | O=S1(=O)C=NN2CC21 | 162.17 | 33.9346 | -1.6377 | 5 | 1 | 16 | 69.74 |
O=CC=C1C=CNS1(=O)=O | O=CC=C1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=CNS1(=O)=O | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
CC(=O)C(=O)C1=CSN=C1 | CC(=O)C(=O)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.178 | 37.1255 | 0.9148 | 4 | 0 | 15 | 47.03 |
CCC1=C(O)NC(O)=C1Cl | CCc1c(O)[nH]c(O)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.588 | 38.5103 | 1.6417 | 2 | 3 | 18 | 56.25 |
CC1=NSC2=C1C=CCC2 | Cc1nsc2c1C=CCC2 | false | CC1CCC2CCCCC12 | C1=Cc2cnsc2CC1 | 151.234 | 44.206 | 2.41092 | 2 | 0 | 19 | 12.89 |
C#CC1CC2=CNSC2=N1 | C#CC1CC2=CNSC2=N1 | true | CCC1CC2CCCC2C1 | C1=C2CCN=C2SN1 | 150.206 | 43.4827 | 0.9257 | 3 | 1 | 16 | 24.39 |
CC1C2CN(C=C)C(=S)N12 | C=CN1CC2C(C)N2C1=S | false | CCC1CC2C(C)C2C1C | S=C1NCC2CN12 | 154.238 | 44.59 | 0.8031 | 1 | 0 | 20 | 6.25 |
NC(=C)C1=C(Cl)C(O)=CS1 | C=C(N)c1scc(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 175.64 | 44.2152 | 2.0365 | 3 | 2 | 16 | 46.25 |
CC(O)C1NC2=CSN=C12 | CC(O)C1Nc2csnc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1NC2 | 156.21 | 40.1585 | 0.9905 | 4 | 2 | 18 | 45.15 |
CC12CN1C1=CSN=C1C2 | CC12Cc3nscc3N1C2 | false | CC12CC3CCCC3C1C2 | c1snc2c1N1CC1C2 | 152.222 | 41.569 | 1.2779 | 3 | 0 | 18 | 15.9 |
CCON(CC)S(N)(=O)=O | CCON(CC)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 168.218 | 37.1132 | -0.5367 | 3 | 1 | 22 | 72.63 |
|
OC12CCC1NS(=O)(=O)C2 | O=S1(=O)CC2(O)CCC2N1 | false | CC1(C)CC2CCC2(C)C1 | O=S1(=O)CC2CCC2N1 | 163.198 | 34.8943 | -1.1871 | 3 | 2 | 19 | 66.4 |
CC=NN=CC1=CSN=C1 | CC=NN=Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.21 | 43.874 | 1.5677 | 4 | 0 | 17 | 37.61 |
CCOCC1=C(C)SN=N1 | CCOCc1nnsc1C | false | CCCCC1CCCC1C | c1csnn1 | 158.226 | 39.976 | 1.38302 | 4 | 0 | 20 | 35.01 |
C1CN1C1=C2OCC2=NS1 | C1Oc2c1nsc2N1CC1 | false | C1CC1C1CCC2CCC21 | C1Oc2c1nsc2N1CC1 | 154.194 | 38.659 | 0.8555 | 4 | 0 | 16 | 25.13 |
CN1CC(N)CCNC1=S | CN1CC(N)CCNC1=S | true | CC1CCCC(C)C(C)C1 | S=C1NCCCCN1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
CON=CC1CNC(=S)N1 | CON=CC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 159.214 | 43.0254 | -0.5351 | 3 | 2 | 19 | 45.65 |
C=C1COC2=C(C1)SC=N2 | C=C1COc2ncsc2C1 | false | CC1CCC2CCCC2C1 | C=C1COc2ncsc2C1 | 153.206 | 40.453 | 1.6342 | 3 | 0 | 17 | 22.12 |
CN1C(=C)C(=C)N(N)C1=S | C=c1c(=C)n(N)c(=S)n1C | false | CC1C(C)C(C)C(C)C1C | C=c1[nH]c(=S)[nH]c1=C | 155.226 | 44.6814 | -0.90951 | 4 | 1 | 19 | 35.88 |
CC1(C)CCS(=O)(=O)OC1 | CC1(C)CCS(=O)(=O)OC1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)CCCCO1 | 164.226 | 38.1368 | 0.7627 | 3 | 0 | 22 | 43.37 |
COC1=C(SC(=O)N1)C=C | C=Cc1sc(=O)[nH]c1OC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 157.194 | 41.5827 | 1.088 | 3 | 1 | 17 | 42.09 |
CNC(C)CN(O)C(N)=S | CNC(C)CN(O)C(N)=S | true | CCC(C)CC(C)C(C)C | 163.246 | 43.7996 | -0.4709 | 3 | 3 | 23 | 61.52 |
|
CC(C)C1NC2=CSN=C12 | CC(C)C1Nc2csnc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1NC2 | 154.238 | 43.3157 | 2.2657 | 3 | 1 | 20 | 24.92 |
CC1(C=C)C=NNS1(=O)=O | C=CC1(C)C=NNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 160.198 | 39.1495 | -0.1501 | 3 | 1 | 18 | 58.53 |
CNC(=S)NCC1CCC1 | CNC(=S)NCC1CCC1 | true | CCC(C)CCC1CCC1 | C1CCC1 | 158.27 | 47.0014 | 0.8804 | 1 | 2 | 24 | 24.06 |
N#CC1=CCC2=C1C=CS2 | N#CC1=CCc2sccc21 | false | CCC1CCC2CCCC12 | C1=Cc2ccsc2C1 | 147.202 | 41.613 | 2.21118 | 2 | 0 | 15 | 23.79 |
CC1(CS(C)(=O)=O)CC1O | CC1(CS(C)(=O)=O)CC1O | true | CC1CC1(C)CC(C)(C)C | C1CC1 | 164.226 | 38.4416 | -0.1981 | 3 | 1 | 22 | 54.37 |
O=S1(=O)CCN2CC=CC12 | O=S1(=O)CCN2CC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCN2CC=CC21 | 159.21 | 38.2878 | -0.3873 | 3 | 0 | 19 | 37.38 |
CCC(C)=CS(=O)(=O)CO | CCC(C)=CS(=O)(=O)CO | true | CCC(C)CC(C)(C)CC | 164.226 | 40.0536 | 0.6648 | 3 | 1 | 22 | 54.37 |
|
CCCCC1=CNC=C1Cl | CCCCc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 157.644 | 44.4147 | 3.0107 | 0 | 1 | 22 | 15.79 |
C=CC1=C(NSC1=N)C#C | C#Cc1[nH]sc(=N)c1C=C | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 150.206 | 42.5504 | 1.17997 | 2 | 2 | 16 | 39.64 |
C=C(OC1=CC=NS1)C=O | C=C(C=O)Oc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.178 | 37.946 | 1.2345 | 4 | 0 | 15 | 39.19 |
OC1=C(CCC=C)C=NS1 | C=CCCc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 42.2968 | 1.9673 | 3 | 1 | 19 | 33.12 |
CNC(=S)N1C=NCC1C | CNC(=S)N1C=NCC1C | true | CCC(C)C1CCCC1C | C1=NCCN1 | 157.242 | 46.3177 | 0.2231 | 2 | 1 | 21 | 27.63 |
OCCN1C=NCS1(=O)=O | O=S1(=O)CN=CN1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 164.186 | 36.0706 | -1.3901 | 4 | 1 | 18 | 69.97 |
C#CCCNC1=NSC=N1 | C#CCCNc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 153.21 | 41.8487 | 0.9733 | 4 | 1 | 17 | 37.81 |
C=C(C1CN1)C1=CSN=N1 | C=C(c1csnn1)C1CN1 | false | CC(C1CCCC1)C1CC1 | C=C(c1csnn1)C1CN1 | 153.21 | 40.7337 | 0.5231 | 4 | 1 | 17 | 47.72 |
CCC(C)(NC)S(C)(=O)=O | CCC(C)(NC)S(C)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 165.258 | 42.5995 | 0.3766 | 3 | 1 | 25 | 46.17 |
|
CN=C1SNC(CC#N)=N1 | CN=c1nc(CC#N)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 154.198 | 37.2687 | 0.06778 | 4 | 1 | 16 | 64.83 |
CCC=C(NC(N)=S)OC | CCC=C(NC(N)=S)OC | true | CCCC(CC)CC(C)C | 160.242 | 45.3041 | 0.7174 | 2 | 2 | 22 | 47.28 |
|
CCN=C1N(O)SC=C1C | CCN=c1c(C)csn1O | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 158.226 | 40.3345 | 1.01592 | 4 | 1 | 20 | 37.52 |
CN=C1NC(=NS1)C(C)=O | CN=c1[nH]c(C(C)=O)ns1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]cns1 | 157.198 | 37.9562 | 0.2043 | 4 | 1 | 17 | 58.11 |
CC#CC1=C(O)NC=C1Cl | CC#Cc1c(Cl)c[nH]c1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 155.584 | 40.0195 | 1.7451 | 1 | 2 | 16 | 36.02 |
NC1COC2=C1SC(O)=C2 | NC1COc2cc(O)sc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCO2 | 157.194 | 38.4072 | 0.8459 | 4 | 2 | 17 | 55.48 |
CN1C2CC2CN(N)C1=S | CN1C(=S)N(N)CC2CC21 | false | CC1CC2CC2C(C)C1C | S=C1NCC2CC2N1 | 157.242 | 43.1494 | -0.2191 | 2 | 1 | 21 | 32.5 |
CC=CC(O)C1=CSC=C1 | CC=CC(O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.234 | 44.0928 | 2.3576 | 2 | 1 | 20 | 20.23 |
NS(=O)(=O)C1=CC=CC=N1 | NS(=O)(=O)c1ccccn1 | false | CC(C)(C)C1CCCCC1 | c1ccncc1 | 158.182 | 35.6102 | -0.271 | 3 | 1 | 16 | 73.05 |
CNC(=S)N1CC=CC1=C | C=C1C=CCN1C(=S)NC | false | CCC(C)C1CCCC1C | C=C1C=CCN1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
CC1NC1(C)S(=O)(=O)C#N | CC1NC1(C)S(=O)(=O)C#N | true | CCC(C)(C)C1(C)CC1C | C1CN1 | 160.198 | 35.5355 | -0.40982 | 4 | 1 | 18 | 79.87 |
CC(=O)NNC1=CSN=C1 | CC(=O)NNc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.198 | 39.5534 | 0.6061 | 4 | 2 | 17 | 54.02 |
O=S1(=O)OCC=CC2OC12 | O=S1(=O)OCC=CC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)OCC=CC2OC21 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 55.9 |
CC#CC1C(C)CS1(=O)=O | CC#CC1C(C)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 158.222 | 40.1888 | 0.4428 | 2 | 0 | 20 | 34.14 |
OC(CC1=CSC=N1)C#C | C#CC(O)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 153.206 | 40.6578 | 0.6797 | 3 | 1 | 17 | 33.12 |
CC1=C(COC=O)C=CS1 | Cc1sccc1COC=O | false | CCCCC1CCCC1C | c1ccsc1 | 156.206 | 39.909 | 1.72952 | 3 | 0 | 18 | 26.3 |
O=C1C=CSN1NCC#C | C#CCNn1sccc1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 154.194 | 41.6397 | 0.0865 | 4 | 1 | 16 | 34.03 |
CC(CCO)OS(C)(=O)=O | CC(CCO)OS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 |
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