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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)CCOS(N)(=O)=O | CN(C)CCOS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 168.218 | 37.6132 | -1.2319 | 4 | 1 | 22 | 72.63 | |
O=CC1=CC(=O)CS1(=O)=O | O=CC1=CC(=O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1C=CS(=O)(=O)C1 | 160.15 | 32.9408 | -0.9333 | 4 | 0 | 14 | 68.28 |
CC(=C)N1C(=O)SN=C1N | C=C(C)n1c(N)nsc1=O | false | CC(C)C1C(C)CCC1C | O=c1[nH]cns1 | 157.198 | 41.7904 | 0.3776 | 5 | 1 | 17 | 60.91 |
NC1=CSC(N)=C1C=NO | Nc1csc(N)c1C=NO | false | CCCC1C(C)CCC1C | c1ccsc1 | 157.198 | 42.5243 | 0.7206 | 5 | 3 | 17 | 84.63 |
C=CCC#CC1=CSC=C1 | C=CCC#Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 148.23 | 46.011 | 2.6757 | 1 | 0 | 18 | 0 |
O=C1NC(=S)N2NCCC12 | O=C1NC(=S)N2NCCC12 | true | CC1CC(C)C2CCCC12 | O=C1NC(=S)N2NCCC12 | 157.198 | 38.9874 | -1.02 | 3 | 2 | 17 | 44.37 |
CC=C(C)C1=NN=C(N)S1 | CC=C(C)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
CN(CC=C)C1=CSN=N1 | C=CCN(C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.226 | 43.376 | 1.1603 | 4 | 0 | 19 | 29.02 |
CC(C=O)C1=CC=C(O)S1 | CC(C=O)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 40.4628 | 1.7561 | 3 | 1 | 18 | 37.3 |
CN(C(N)=S)C(=C)C(C)=C | C=C(C)C(=C)N(C)C(N)=S | false | CC(C)C(C)C(C)C(C)C | 156.254 | 48.5024 | 1.2516 | 1 | 1 | 22 | 29.26 | |
CC(O)C1=C(O)C(C)=NS1 | Cc1nsc(C(C)O)c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 159.21 | 39.1496 | 1.21042 | 4 | 2 | 19 | 53.35 |
NC(=S)N1CCC2OCC12 | NC(=S)N1CCC2OCC21 | false | CC(C)C1CCC2CCC21 | C1CC2OCC2N1 | 158.226 | 41.6364 | -0.2969 | 2 | 1 | 20 | 38.49 |
ClC1=CNN=C1NC1CC1 | Clc1c[nH]nc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(NC2CC2)n[nH]1 | 157.604 | 40.2424 | 1.6374 | 2 | 2 | 18 | 40.71 |
CC(NC(=S)NC=N)C#C | C#CC(C)NC(=S)NC=N | false | CCCC(C)CC(C)CC | 155.226 | 45.9481 | 0.07927 | 2 | 3 | 19 | 47.91 | |
O=S1(=O)CC2=C(C1)C=CO2 | O=S1(=O)Cc2ccoc2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2ccoc2C1 | 158.178 | 35.0358 | 0.708 | 3 | 0 | 16 | 47.28 |
C1ON=CCC2=C1SC=N2 | C1=NOCc2scnc2C1 | false | C1CCC2CCCC2CC1 | C1=NOCc2scnc2C1 | 154.194 | 39.099 | 1.2016 | 4 | 0 | 16 | 34.48 |
CC1C=CC2=CSC(=O)N12 | CC1C=Cc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | O=c1scc2n1CC=C2 | 153.206 | 42.324 | 1.4976 | 3 | 0 | 17 | 22 |
CN1C2CC=CS(=O)(=O)C12 | CN1C2CC=CS(=O)(=O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)C=CCC2NC21 | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.15 |
O=S(=O)(C#C)C1=CNC=C1 | C#CS(=O)(=O)c1cc[nH]c1 | false | CCC(C)(C)C1CCCC1 | c1cc[nH]c1 | 155.178 | 36.8115 | 0.3791 | 2 | 1 | 15 | 49.93 |
CC1(CCO)CNC(=S)N1 | CC1(CCO)CNC(=S)N1 | true | CCCC1(C)CCC(C)C1 | S=C1NCCN1 | 160.242 | 43.8442 | -0.3948 | 2 | 3 | 22 | 44.29 |
CC1=NN=CNCS1(=O)=O | CC1=NN=CNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=NN=CNC1 | 161.186 | 38.5235 | -0.6764 | 5 | 1 | 17 | 70.89 |
OS(=O)(=O)C1C2CC1CC2 | O=S(=O)(O)C1C2CCC1C2 | false | CC(C)(C)C1C2CCC1C2 | C1CC2CC1C2 | 162.21 | 36.1676 | 0.6727 | 2 | 1 | 20 | 54.37 |
O=C1CN(C1)C1=CC=CS1 | O=C1CN(c2cccs2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CN(c2cccs2)C1 | 153.206 | 41.539 | 1.1372 | 3 | 0 | 17 | 20.31 |
CCC(=O)CNS(N)(=O)=O | CCC(=O)CNS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.202 | 36.4079 | -1.2414 | 3 | 2 | 20 | 89.26 | |
OC1=C(CC#C)SC(=O)N1 | C#CCc1sc(=O)[nH]c1O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 155.178 | 39.1415 | 0.3177 | 3 | 2 | 15 | 53.09 |
COC(CN)C1=NC=CS1 | COC(CN)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 158.226 | 40.9184 | 0.7893 | 4 | 1 | 20 | 48.14 |
CC1CCC2=C(C1)SC=C2 | CC1CCc2ccsc2C1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)CCCC2 | 152.262 | 45.508 | 2.8729 | 1 | 0 | 22 | 0 |
CC1N(C)C(=O)CS1(=O)=O | CC1N(C)C(=O)CS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | O=C1CS(=O)(=O)CN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.45 |
CC#CC1=C(CN)N=CS1 | CC#Cc1scnc1CN | false | CCCC1CCCC1CC | c1cscn1 | 152.222 | 42.5574 | 0.9732 | 3 | 1 | 18 | 38.91 |
CC=C(C)CC1=CC=CS1 | CC=C(C)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 152.262 | 47.454 | 3.2568 | 1 | 0 | 22 | 0 |
CN=C1SNC(=C1)C(C)=O | CN=c1cc(C(C)=O)[nH]s1 | false | CCC1CCC(C(C)C)C1 | N=c1cc[nH]s1 | 156.21 | 40.1612 | 0.8093 | 3 | 1 | 18 | 45.22 |
NC1=CC(Cl)=CC(CO)=C1 | Nc1cc(Cl)cc(CO)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 157.6 | 41.7872 | 1.4145 | 2 | 2 | 18 | 46.25 |
C=CCNN1CCNC1=S | C=CCNN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 157.242 | 45.5064 | -0.1329 | 2 | 2 | 21 | 27.3 |
COC1C(C)(C)NS1(=O)=O | COC1C(C)(C)NS1(=O)=O | true | CCC1C(C)(C)CC1(C)C | O=S1(=O)CCN1 | 165.214 | 36.9315 | -0.3295 | 3 | 1 | 21 | 55.4 |
S=C1NCCC(CN1)C#N | N#CC1CCNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NCCCCN1 | 155.226 | 42.3234 | -0.00602 | 2 | 2 | 19 | 47.85 |
CCC12CC1S(=O)(=O)NO2 | CCC12CC1S(=O)(=O)NO2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)NOC2CC21 | 163.198 | 34.5675 | -0.2279 | 3 | 1 | 19 | 55.4 |
CNCCC(=O)NC(N)=S | CNCCC(=O)NC(N)=S | true | CCCCC(C)CC(C)C | 161.23 | 43.4718 | -1.0443 | 3 | 3 | 21 | 67.15 | |
NNS(=O)(=O)CC(O)C#C | C#CC(O)CS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 164.186 | 35.9497 | -2.2264 | 4 | 3 | 18 | 92.42 | |
CC(C)N1C(C)CS1(=O)=O | CC(C)N1C(C)CS1(=O)=O | true | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2238 | 0.4287 | 2 | 0 | 23 | 37.38 |
NC(=S)N1CCNCC1=C | C=C1CNCCN1C(N)=S | false | CC(C)C1CCCCC1C | C=C1CNCCN1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.29 |
CN1CC(=O)N(C)NC1=S | CN1CC(=O)N(C)NC1=S | true | CC1CC(C)C(C)CC1C | O=C1CNC(=S)NN1 | 159.214 | 41.1337 | -0.8203 | 2 | 1 | 19 | 35.58 |
C=CC=CCS(=O)(=O)C=C | C=CC=CCS(=O)(=O)C=C | true | CCCCCC(C)(C)CC | 158.222 | 43.3208 | 1.2869 | 2 | 0 | 20 | 34.14 | |
ClC1=COC=C1N1CCC1 | Clc1cocc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(N2CCC2)co1 | 157.6 | 40.548 | 2.1431 | 2 | 0 | 18 | 16.38 |
NC(=S)N1CC=CC1=NO | NC(=S)N1CC=CC1=NO | true | CCC1CCCC1C(C)C | N=C1C=CCN1 | 157.198 | 41.8529 | -0.1105 | 3 | 2 | 17 | 61.85 |
C=CCN=C1NC(=O)NS1 | C=CCN=c1[nH]c(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 157.198 | 39.9174 | -0.1488 | 3 | 2 | 17 | 61.01 |
CCC(O)C1=CSC=C1N | CCC(O)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.238 | 43.9822 | 1.7737 | 3 | 2 | 21 | 46.25 |
C=CCOC1=CC(=O)SN1 | C=CCOc1cc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.194 | 40.6317 | 1.0012 | 3 | 1 | 17 | 42.09 |
NC1C=CNC(=S)NC=C1 | NC1C=CNC(=S)NC=C1 | true | CC1CCCC(C)CCC1 | S=C1NC=CCC=CN1 | 155.226 | 45.1248 | -0.1812 | 2 | 3 | 19 | 50.08 |
CNCC(=CN)S(O)(=O)=O | CNCC(=CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.202 | 37.7457 | -1.1063 | 4 | 3 | 20 | 92.42 | |
CNNS(=O)(=O)N1CC1C | CNNS(=O)(=O)N1CC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 165.218 | 37.2832 | -1.3407 | 3 | 2 | 21 | 61.21 |
CCC1=CC=C(S1)N1CC1 | CCc1ccc(N2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)c1 | 153.25 | 45.91 | 2.1305 | 2 | 0 | 21 | 3.01 |
O=C1OC2=CSN=C2C=C1 | O=c1ccc2nscc2o1 | false | CC1CCC2CCCC2C1 | O=c1ccc2nscc2o1 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
COC1=C(C)C=C(CO)S1 | COc1sc(CO)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.222 | 41.5308 | 1.55742 | 3 | 1 | 20 | 29.46 |
CC(O)CCC1=CN=CS1 | CC(O)CCc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.238 | 42.1158 | 1.4565 | 3 | 1 | 21 | 33.12 |
C=COC(=C)C1=CSC=N1 | C=COC(=C)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.206 | 42.43 | 2.2739 | 3 | 0 | 17 | 22.12 |
CC(=C)C#CCNC(N)=S | C=C(C)C#CCNC(N)=S | false | CC(C)CCCCC(C)C | 154.238 | 47.3781 | 0.3991 | 1 | 2 | 20 | 38.05 | |
CC1CN(CC1O)C(N)=S | CC1CN(C(N)=S)CC1O | false | CC(C)C1CC(C)C(C)C1 | C1CCNC1 | 160.242 | 43.5292 | -0.4574 | 2 | 2 | 22 | 49.49 |
CC1COC(C)S(=O)(=O)C1 | CC1COC(C)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCOC1 | 164.226 | 38.3648 | 0.4135 | 3 | 0 | 22 | 43.37 |
CC(O)C=CC1=NN=CS1 | CC(O)C=Cc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 156.21 | 40.6238 | 0.9321 | 4 | 1 | 18 | 46.01 |
CS(=O)(=O)N1CC(O)CN1 | CS(=O)(=O)N1CC(O)CN1 | true | CC1CCC(C(C)(C)C)C1 | C1CNNC1 | 166.202 | 35.5593 | -1.8729 | 4 | 2 | 20 | 69.64 |
CN1OCC2NC2S1(=O)=O | CN1OCC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NOCC2NC21 | 164.186 | 33.3465 | -1.5089 | 4 | 1 | 18 | 68.55 |
CC1CC(CO)S(=O)(=O)N1 | CC1CC(CO)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CC1C2CCON2S1(=O)=O | CC1C2CCON2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CCON21 | 163.198 | 34.5778 | -0.2758 | 3 | 0 | 19 | 46.61 |
CC(C=CS(C)(=O)=O)C#C | C#CC(C)C=CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 158.222 | 41.9808 | 0.814 | 2 | 0 | 20 | 34.14 | |
CNC(=S)NN=CC=CC | CC=CC=NNC(=S)NC | false | CCCCCCC(C)CC | 157.242 | 48.0994 | 0.6422 | 2 | 2 | 21 | 36.42 | |
CC12CN1C(=S)NC2C#N | CC12CN1C(=S)NC2C#N | true | CCC1CC(C)C2CC12C | S=C1NCC2CN12 | 153.21 | 40.2457 | -0.15902 | 2 | 1 | 17 | 38.83 |
CC(O)CC1CNS1(=O)=O | CC(O)CC1CNS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
NCCC1=CN=C(CO)S1 | NCCc1cnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 40.7952 | 0.1366 | 4 | 2 | 20 | 59.14 |
N=C1NC(C=CC=O)=CS1 | N=c1[nH]c(C=CC=O)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 154.194 | 39.6224 | 0.76777 | 3 | 2 | 16 | 56.71 |
COCC1=C(Cl)C(C)=NN1 | COCc1[nH]nc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 160.604 | 39.0477 | 1.51792 | 2 | 1 | 19 | 37.91 |
CCCC1=C(C)C(=O)NS1 | CCCc1s[nH]c(=O)c1C | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 157.238 | 43.6717 | 1.69732 | 2 | 1 | 21 | 32.86 |
CC1=CC(Cl)=C(OC=C)O1 | C=COc1oc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 158.584 | 39.28 | 2.76372 | 2 | 0 | 17 | 22.37 |
CC1OS(=O)(=O)C(N)C1C | CC1OS(=O)(=O)C(N)C1C | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCO1 | 165.214 | 36.6062 | -0.3442 | 4 | 1 | 21 | 69.39 |
CC(N1CCC1)S(N)(=O)=O | CC(N1CCC1)S(N)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 164.23 | 38.7592 | -0.6734 | 3 | 1 | 22 | 63.4 |
NC1=CSC(CO)=C1C=C | C=Cc1c(N)csc1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 44.7452 | 1.4656 | 3 | 2 | 19 | 46.25 |
CN1CC2(CC2)NC(=S)N1 | CN1CC2(CC2)NC(=S)N1 | true | CC1CC(C)CC2(CC2)C1 | S=C1NNCC2(CC2)N1 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.3 |
C1CC2=NC3=C(C=NS3)N12 | c1nsc2nc3n(c12)CC3 | false | C1CC2CC3CCC3C2C1 | c1nsc2nc3n(c12)CC3 | 151.194 | 39.109 | 1.0489 | 4 | 0 | 15 | 30.71 |
CCC1=NC=C(S1)C(N)=O | CCc1ncc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.21 | 40.0099 | 0.8044 | 3 | 1 | 18 | 55.98 |
CC(=O)OCS(=O)(=O)C=C | C=CS(=O)(=O)COC(C)=O | false | CCC(C)(C)CCC(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
NC(=S)N1NCCC1CO | NC(=S)N1NCCC1CO | true | CCC1CCCC1C(C)C | C1CNNC1 | 161.23 | 42.1179 | -1.1988 | 3 | 3 | 21 | 61.52 |
NCC(=C)COS(N)(=O)=O | C=C(CN)COS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 166.202 | 37.2536 | -1.2786 | 4 | 2 | 20 | 95.41 | |
CC(=CC=O)S(=O)(=O)CO | CC(=CC=O)S(=O)(=O)CO | true | CCCC(C)C(C)(C)CC | 164.182 | 35.8266 | -0.5463 | 4 | 1 | 18 | 71.44 | |
O1C=CC(=C1)C1=NN=NS1 | c1cc(-c2nnns2)co1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2nnns2)co1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
O=CC1CC=CS(=O)(=O)N1 | O=CC1CC=CS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
CN1NC(=O)C2=C1SC=N2 | Cn1[nH]c(=O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | O=c1[nH][nH]c2scnc12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
CC1C(C#C)C2=NSC=C12 | C#CC1c2nscc2C1C | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 149.218 | 42.103 | 1.977 | 2 | 0 | 17 | 12.89 |
OC1(CC2=CSC=C12)C#C | C#CC1(O)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 150.202 | 40.7528 | 1.125 | 2 | 1 | 16 | 20.23 |
CCC1=CN(NC)SC1=O | CCc1cn(NC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 158.226 | 43.2417 | 0.6455 | 4 | 1 | 20 | 34.03 |
OS(=O)(=O)CN1CCCC1 | O=S(=O)(O)CN1CCCC1 | false | CC(C)(C)CC1CCCC1 | C1CCNC1 | 165.214 | 37.2226 | -0.0725 | 3 | 1 | 21 | 57.61 |
O=CN1SC=C2CCN=C12 | O=CN1SC=C2CCN=C21 | false | CCC1CCC2CCCC12 | C1=C2CCN=C2NS1 | 154.194 | 40.496 | 0.7927 | 3 | 0 | 16 | 32.67 |
NS(=O)(=O)C#CC#CC=O | NS(=O)(=O)C#CC#CC=O | true | CCCCCCC(C)(C)C | 157.15 | 34.7232 | -1.5619 | 3 | 1 | 13 | 77.23 | |
CC(O)CC1=C(Cl)C=CS1 | CC(O)Cc1sccc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 176.668 | 44.7138 | 2.3248 | 2 | 1 | 19 | 20.23 |
ClC1=CNC2=C1NC(=N)S2 | N=c1[nH]c2c(Cl)c[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cc[nH]c2s1 | 173.628 | 41.3911 | 1.69037 | 2 | 3 | 14 | 55.43 |
N#CCCNC1=CN=CS1 | N#CCCNc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.21 | 40.8337 | 1.46868 | 4 | 1 | 17 | 48.71 |
CCC(=C)OC1=CSC=C1 | C=C(CC)Oc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.234 | 44.378 | 3.0506 | 2 | 0 | 20 | 9.23 |
CC1=CS(=O)(=O)C(C=C)=C1 | C=CC1=CC(C)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CC=C1 | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
NC(=S)N1C2CC1CNC2 | NC(=S)N1C2CNCC1C2 | false | CC(C)C1C2CCCC1C2 | C1NCC2CC1N2 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.29 |
O=CC1=C(N=NS1)C1CC1 | O=Cc1snnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CC1 | 154.194 | 37.2715 | 1.228 | 4 | 0 | 16 | 42.85 |
CC1=C(O)N=C2SC=NN12 | Cc1c(O)nc2scnn12 | false | CC1CC2CCCC2C1C | c1cn2ncsc2n1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
N#CC1=C2SC=CC2=CN1 | N#Cc1[nH]cc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]cc2s1 | 148.19 | 40.8907 | 2.10108 | 2 | 1 | 14 | 39.58 |
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