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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CS(=O)(=O)NCC#C | C#CCNS(=O)(=O)C#CC | false | CCCCC(C)(C)CCC | 157.194 | 39.2055 | -0.4802 | 2 | 1 | 17 | 46.17 | |
CC(=O)N1N=CCNC1=S | CC(=O)N1N=CCNC1=S | true | CC(C)C1CCCCC1C | S=C1NCC=NN1 | 157.198 | 41.6127 | -0.2912 | 3 | 1 | 17 | 44.7 |
C=CC(C=C)C1=NSC=N1 | C=CC(C=C)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 152.222 | 43.044 | 1.9937 | 3 | 0 | 18 | 25.78 |
OC1=CN=NC2=C1C=CS2 | Oc1cnnc2sccc12 | false | CC1CCCC2CCCC12 | c1cc2ccsc2nn1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
COC1C(N)CNS1(=O)=O | COC1C(N)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 166.202 | 35.6949 | -1.7808 | 4 | 2 | 20 | 81.42 |
O=S1(=O)COC(C=C1)C#C | C#CC1C=CS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCOC1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
OC12CC(C1)NC(=S)NC2 | OC12CNC(=S)NC(C1)C2 | false | CC1CCC2(C)CC(C1)C2 | S=C1NCC2CC(C2)N1 | 158.226 | 41.7082 | -0.6424 | 2 | 3 | 20 | 44.29 |
CC(C)C1=NC(CN)=CS1 | CC(C)c1nc(CN)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
CCC1=C(C)SN=C1C=O | CCc1c(C=O)nsc1C | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.222 | 41.6165 | 1.82642 | 3 | 0 | 19 | 29.96 |
CC1(C)CC1OS(C)(=O)=O | CC1(C)CC1OS(C)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CC1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
CC1=C2NCC(=C)C2=CS1 | C=C1CNc2c1csc2C | false | CC1CCC2C(C)CCC12 | C=C1CNc2cscc21 | 151.234 | 46.5797 | 2.49522 | 2 | 1 | 19 | 12.03 |
CN(OC1=CC=NS1)C=N | CN(C=N)Oc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 39.2887 | 0.97577 | 4 | 1 | 17 | 49.21 |
O=S1(=O)CNCC2(CC2)C1 | O=S1(=O)CNCC2(CC2)C1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CNCC2(CC2)C1 | 161.226 | 38.3235 | -0.2579 | 3 | 1 | 21 | 46.17 |
CC1=C(OCC=O)SC=N1 | Cc1ncsc1OCC=O | false | CCCCC1CCCC1C | c1cscn1 | 157.194 | 38.41 | 1.02922 | 4 | 0 | 17 | 39.19 |
ClC1=C2N=CC(=N)N2C=C1 | N=C1C=Nc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | N=C1C=Nc2cccn21 | 153.572 | 40.7187 | 1.68277 | 3 | 1 | 14 | 41.14 |
ClC1=CC2=C(NC2)NC1=O | O=c1[nH]c2c(cc1Cl)CN2 | false | CC1CC2CCC2CC1C | O=c1ccc2c([nH]1)NC2 | 156.572 | 39.3994 | 0.9538 | 2 | 2 | 15 | 44.89 |
CONS(=O)(=O)NC(C)C | CONS(=O)(=O)NC(C)C | true | CCCC(C)(C)CC(C)C | 168.218 | 37.3362 | -0.6198 | 3 | 2 | 22 | 67.43 | |
O=C1CC(N1)C1=CC=CS1 | O=C1CC(c2cccs2)N1 | false | CC1CC(C2CCCC2)C1 | O=C1CC(c2cccs2)N1 | 153.206 | 39.8197 | 1.3091 | 2 | 1 | 17 | 29.1 |
NCC(O)C(=C)S(N)(=O)=O | C=C(C(O)CN)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 166.202 | 37.3084 | -1.8918 | 4 | 3 | 20 | 106.41 | |
CC1=C(NC(=O)S1)OC=C | C=COc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 40.5017 | 1.26712 | 3 | 1 | 17 | 42.09 |
CC1COC1S(=O)(=O)CO | CC1COC1S(=O)(=O)CO | true | CCC(C)(C)C1CCC1C | C1COC1 | 166.198 | 34.9096 | -0.6566 | 4 | 1 | 20 | 63.6 |
CN1C(=O)SC2=C1CCO2 | Cn1c2c(sc1=O)OCC2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)OCC2 | 157.194 | 38.759 | 0.3817 | 4 | 0 | 17 | 31.23 |
CCNC(=S)NN=CC#C | C#CC=NNC(=S)NCC | false | CCCCCC(C)CCC | 155.226 | 46.7354 | 0.0894 | 2 | 2 | 19 | 36.42 | |
CC1CC2=C(N1)SC(=O)O2 | CC1Cc2oc(=O)sc2N1 | false | CC1CC2CC(C)CC2C1 | O=c1oc2c(s1)NCC2 | 157.194 | 39.6437 | 1.0578 | 4 | 1 | 17 | 42.24 |
ClC1=CNC2=C1CC=NN2 | Clc1c[nH]c2c1CC=NN2 | false | CC1CCC2CCCCC12 | C1=NNc2[nH]ccc2C1 | 155.588 | 41.6214 | 1.6219 | 2 | 2 | 16 | 40.18 |
O=C1SNC=C1N1CCC1 | O=c1s[nH]cc1N1CCC1 | false | CC1CCCC1C1CCC1 | O=c1s[nH]cc1N1CCC1 | 156.21 | 41.7697 | 0.6465 | 3 | 1 | 18 | 36.1 |
CNS(=O)(=O)NC1CC1N | CNS(=O)(=O)NC1CC1N | true | CCC(C)(C)CC1CC1C | C1CC1 | 165.218 | 37.4956 | -1.8602 | 3 | 3 | 21 | 84.22 |
CC1=CSC(=C1)C1CC1N | Cc1csc(C2CC2N)c1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)c1 | 153.25 | 44.3894 | 1.87112 | 2 | 1 | 21 | 26.02 |
CN=C(N1CC1)S(O)(=O)=O | CN=C(N1CC1)S(=O)(=O)O | false | CCC(C1CC1)C(C)(C)C | C1CN1 | 164.186 | 36.4806 | -0.8244 | 3 | 1 | 18 | 69.74 |
CC1ONS(=O)(=O)C=C1C | CC1=CS(=O)(=O)NOC1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCON1 | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
C1CCC2=C(OC1)N=NS2 | C1CCc2snnc2OC1 | false | C1CCC2CCCC2CC1 | C1CCc2snnc2OC1 | 156.21 | 38.342 | 1.2532 | 4 | 0 | 18 | 35.01 |
OCS(=O)(=O)COCC#C | C#CCOCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 164.182 | 35.6576 | -1.0417 | 4 | 1 | 18 | 63.6 | |
CC1CN(N)C(=S)NC1=O | CC1CN(N)C(=S)NC1=O | true | CC1CC(C)C(C)CC1C | O=C1CCNC(=S)N1 | 159.214 | 40.7981 | -0.7871 | 3 | 2 | 19 | 58.36 |
NC(=S)NN=C1CCOC1 | NC(=S)NN=C1CCOC1 | true | CC(C)CCC1CCCC1 | N=C1CCOC1 | 159.214 | 42.7921 | -0.4041 | 3 | 2 | 19 | 59.64 |
CCC(=O)N=C1NN=CS1 | CCC(=O)N=c1[nH]ncs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ncs1 | 157.198 | 37.3257 | 0.3085 | 3 | 1 | 17 | 58.11 |
CC1(C)NS(=O)(=O)NC=C1 | CC1(C)C=CNS(=O)(=O)N1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)NC=CCN1 | 162.214 | 38.4102 | -0.2837 | 2 | 2 | 20 | 58.2 |
CON=CNC(=S)NC=C | C=CNC(=S)NC=NOC | false | CCCCCC(C)CCC | 159.214 | 44.5674 | 0.1837 | 3 | 2 | 19 | 45.65 | |
CS(=O)(=O)C#CC(=O)C=C | C=CC(=O)C#CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 | |
CN=C1SNC(C)=C1C#N | CN=c1s[nH]c(C)c1C#N | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 153.21 | 39.6087 | 0.7868 | 3 | 1 | 17 | 51.94 |
NN=C1C=CSN1CCO | NN=c1ccsn1CCO | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 159.214 | 39.1452 | -0.6837 | 5 | 2 | 19 | 63.54 |
CN1C(N)=C(O)C(Cl)=C1N | Cn1c(N)c(O)c(Cl)c1N | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.9126 | 0.5485 | 4 | 3 | 18 | 77.2 |
CCCC1=C(Cl)C=C(N)S1 | CCCc1sc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 175.684 | 47.7364 | 2.9362 | 2 | 1 | 20 | 26.02 |
CCNCCC1=CSN=N1 | CCNCCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 157.242 | 42.1567 | 0.6901 | 4 | 1 | 21 | 37.81 |
CC1=C(O)C(=NS1)C1CC1 | Cc1snc(C2CC2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)ns1 | 155.222 | 40.4908 | 2.03452 | 3 | 1 | 19 | 33.12 |
CN=C1SN2C(=O)CC2=N1 | CN=c1nc2n(s1)C(=O)C2 | false | CCC1CC2CC(C)C2C1 | N=c1nc2n(s1)C(=O)C2 | 155.182 | 35.9215 | -0.3286 | 5 | 0 | 15 | 47.25 |
CCN1CCC(C)S1(=O)=O | CCN1CCC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
O=S1(=O)CN2CCNC2=N1 | O=S1(=O)CN2CCNC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CN2CCNC2=N1 | 161.186 | 35.9305 | -1.4515 | 4 | 1 | 17 | 61.77 |
CC(=C)C1=C(C)SC(C)=C1 | C=C(C)c1cc(C)sc1C | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 152.262 | 48.501 | 3.39804 | 1 | 0 | 22 | 0 |
CC1=CC2=C(S1)C(=O)C=C2 | Cc1cc2c(s1)C(=O)C=C2 | false | CC1CC2CCC(C)C2C1 | O=C1C=Cc2ccsc21 | 150.202 | 42.4205 | 2.26602 | 2 | 0 | 16 | 17.07 |
OCC#CC1=C(Cl)C=NS1 | OCC#Cc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 173.624 | 41.0878 | 1.1403 | 3 | 1 | 14 | 33.12 |
C=C1NC(=S)N(C=O)C1=N | C=C1NC(=S)N(C=O)C1=N | true | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=N | 155.182 | 40.5034 | -0.17613 | 3 | 2 | 15 | 56.19 |
CN(C)N(C)C(=S)NC=O | CN(C)N(C)C(=S)NC=O | true | CCCC(C)C(C)C(C)C | 161.23 | 43.2477 | -0.5743 | 3 | 1 | 21 | 35.58 | |
CC=CCN1SC(=O)C=N1 | CC=CCn1ncc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cn[nH]s1 | 156.21 | 41.188 | 0.8809 | 4 | 0 | 18 | 34.89 |
CC(=C)C1=C(CN)C=CS1 | C=C(C)c1sccc1CN | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.25 | 46.9184 | 2.2399 | 2 | 1 | 21 | 26.02 |
CCOC1=NC(CN)=NS1 | CCOc1nc(CN)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 38.9694 | 0.3955 | 5 | 1 | 19 | 61.03 |
NN=C1CC2=C(C1)C=NS2 | NN=C1Cc2cnsc2C1 | false | CCC1CC2CCCC2C1 | N=C1Cc2cnsc2C1 | 153.21 | 41.1444 | 0.5564 | 4 | 1 | 17 | 51.27 |
CN=C(C)NC1=NC=CS1 | CN=C(C)Nc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 44.7697 | 1.6032 | 3 | 1 | 19 | 37.28 |
CN(CC=C)C1=CN=NS1 | C=CCN(C)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 155.226 | 43.376 | 1.1603 | 4 | 0 | 19 | 29.02 |
NN=C1CC2=C(N1)SC=C2 | NN=C1Cc2ccsc2N1 | false | CCC1CC2CCCC2C1 | N=C1Cc2ccsc2N1 | 153.21 | 43.2681 | 0.9883 | 3 | 2 | 17 | 50.41 |
C1CC=C(O1)C1=NN=NS1 | C1=C(c2nnns2)OCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2nnns2)OCC1 | 155.182 | 36.25 | 0.6943 | 5 | 0 | 15 | 47.9 |
CCC(N)C1=CC(Cl)=CO1 | CCC(N)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 159.616 | 40.9374 | 2.3428 | 2 | 1 | 20 | 39.16 |
CC1=CN=C(CC(O)=O)S1 | Cc1cnc(CC(=O)O)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.194 | 38.1908 | 1.07862 | 3 | 1 | 17 | 50.19 |
CCOCCC1=CN=CS1 | CCOCCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.238 | 42.311 | 1.7221 | 3 | 0 | 21 | 22.12 |
NC1=CC2=C(NC(=N)S2)O1 | N=c1[nH]c2oc(N)cc2s1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2occc2s1 | 155.182 | 38.7088 | 0.88407 | 4 | 3 | 15 | 78.8 |
CC1C(C)N1C1=NC=NS1 | CC1C(C)N1c1ncns1 | false | CC1C(C)C1C1CCCC1 | c1nsc(N2CC2)n1 | 155.226 | 41.312 | 1.1351 | 4 | 0 | 19 | 28.79 |
CC1=CC2=NSC(O)=C2C1 | CC1=Cc2nsc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2nscc2C1 | 153.206 | 41.1338 | 1.8081 | 3 | 1 | 17 | 33.12 |
NS(=O)(=O)CC1=CCC=C1 | NS(=O)(=O)CC1=CCC=C1 | true | CC(C)(C)CC1CCCC1 | C1=CCC=C1 | 159.21 | 39.8142 | 0.1612 | 2 | 1 | 19 | 60.16 |
NN1C=C(Cl)C2=C1SN=C2 | Nn1cc(Cl)c2cnsc21 | false | CC1CC(C)C2CCCC12 | c1cc2cnsc2[nH]1 | 173.628 | 42.7704 | 1.465 | 4 | 1 | 14 | 43.84 |
CN(CCO)C1=NSC=N1 | CN(CCO)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 159.214 | 40.2648 | -0.0334 | 5 | 1 | 19 | 49.25 |
CC(C=C)C1CS(=O)(=O)C1 | C=CC(C)C1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 160.238 | 41.5048 | 0.8531 | 2 | 0 | 22 | 34.14 |
CC1=CNS(=O)(=O)N2CC12 | CC1=CNS(=O)(=O)N2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NC=CC2CN21 | 160.198 | 36.3065 | -0.5776 | 2 | 1 | 18 | 49.18 |
CC(=CC#N)C1=NSC=N1 | CC(=CC#N)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 151.194 | 39.173 | 1.46498 | 4 | 0 | 15 | 49.57 |
CCC1=C(C)SC(=O)N1O | CCc1c(C)sc(=O)n1O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 159.21 | 39.8785 | 1.01792 | 4 | 1 | 19 | 42.23 |
CC1C2(CN2)C=CS1(=O)=O | CC1C2(C=CS1(=O)=O)CN2 | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)C=CC2(CN2)C1 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
C=CCC1=CC(=CS1)C#C | C#Cc1csc(CC=C)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 148.23 | 46.155 | 2.4579 | 1 | 0 | 18 | 0 |
CC1=C2C=C(O)SC2=NS1 | Cc1snc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2csnc2s1 | 171.246 | 43.8988 | 2.37182 | 4 | 1 | 15 | 33.12 |
CC1=C(C)S(=O)(=O)OC1=C | C=C1OS(=O)(=O)C(C)=C1C | false | CC1CC(C)(C)C(C)C1C | C=C1C=CS(=O)(=O)O1 | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CCC1=CC(=C)CS1(=O)=O | C=C1C=C(CC)S(=O)(=O)C1 | false | CCC1CC(C)CC1(C)C | C=C1C=CS(=O)(=O)C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
O=S1(=O)C2NCC2C2CN12 | O=S1(=O)C2NCC2C2CN21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2NCC2C2CN21 | 160.198 | 34.6945 | -1.4405 | 3 | 1 | 18 | 49.18 |
CC1COC2=C1SNC2=O | CC1COc2c1s[nH]c2=O | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2c1OCC2 | 157.194 | 38.8497 | 0.9323 | 3 | 1 | 17 | 42.09 |
CC(C1CN1)C1=CSC=C1 | CC(c1ccsc1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1cc(CC2CN2)cs1 | 153.25 | 44.5247 | 1.8234 | 2 | 1 | 21 | 21.94 |
ClC1=CN=NC2=C1CCC2 | Clc1cnnc2c1CCC2 | false | CC1CCCC2CCCC12 | c1cc2c(nn1)CCC2 | 154.6 | 39.067 | 1.6187 | 2 | 0 | 17 | 25.78 |
CC1=CSC(C(N)=N)=C1C | Cc1csc(C(=N)N)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 154.238 | 44.8091 | 1.64901 | 2 | 2 | 20 | 49.87 |
CC=CC1=NC=CS1(=O)=O | CC=CC1=NC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 157.194 | 40.3088 | 0.8606 | 3 | 0 | 17 | 46.5 |
CC(=O)C1=C2COC2=NS1 | CC(=O)c1snc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CO2 | 155.178 | 36.4505 | 1.2381 | 4 | 0 | 15 | 39.19 |
O=S1(=O)NC2CC=CC2O1 | O=S1(=O)NC2CC=CC2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)NC2CC=CC2O1 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 55.4 |
OCCC1=NSC=C1C#N | N#Cc1csnc1CCO | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 37.6188 | 0.54958 | 4 | 1 | 16 | 56.91 |
CC1=C(C)CS(=O)(=O)NC1 | CC1=C(C)CS(=O)(=O)NC1 | true | CC1CCC(C)(C)CC1C | O=S1(=O)CC=CCN1 | 161.226 | 40.1635 | 0.2558 | 2 | 1 | 21 | 46.17 |
CC#CS(=O)(=O)COC=C | C=COCS(=O)(=O)C#CC | false | CCCCC(C)(C)CCC | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
S=C1NCC(N1)=CCC#C | C#CCC=C1CNC(=S)N1 | false | CCCCC1CCC(C)C1 | C=C1CNC(=S)N1 | 152.222 | 45.2694 | 0.3713 | 1 | 2 | 18 | 24.06 |
NC(=S)NC1=COC(=C)C1 | C=C1CC(NC(N)=S)=CO1 | false | CC(C)CC1CCC(C)C1 | C=C1CC=CO1 | 156.21 | 42.8461 | 0.595 | 2 | 2 | 18 | 47.28 |
COC(C)C1=NSN=C1C | COC(C)c1nsnc1C | false | CCC(C)C1CCCC1C | c1cnsn1 | 158.226 | 40.07 | 1.55392 | 4 | 0 | 20 | 35.01 |
C#CC=COC1=CC=NS1 | C#CC=COc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 151.19 | 40.715 | 1.6688 | 3 | 0 | 15 | 22.12 |
NC(=O)C1=C(SN=N1)C#C | C#Cc1snnc1C(N)=O | false | CCC1CCCC1C(C)C | c1csnn1 | 153.166 | 36.3619 | -0.3817 | 4 | 1 | 13 | 68.87 |
CCC(C(C)C)S(N)(=O)=O | CCC(C(C)C)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 165.258 | 42.0242 | 0.7095 | 2 | 1 | 25 | 60.16 | |
CC1OC1C1=CSC(C)=N1 | Cc1nc(C2OC2C)cs1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CO2)cs1 | 155.222 | 40.139 | 1.91132 | 3 | 0 | 19 | 25.42 |
CC(CO)N1C=C(Cl)C=N1 | CC(CO)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 160.604 | 39.0338 | 1.0898 | 3 | 1 | 19 | 38.05 |
CNC1=C(C)SC=C1C=C | C=Cc1csc(C)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.25 | 48.6937 | 2.74122 | 2 | 1 | 21 | 12.03 |
OC1=CSC(NCC#C)=C1 | C#CCNc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.206 | 43.3065 | 1.4988 | 3 | 2 | 17 | 32.26 |
CN(C(=C)C#C)C(=S)NN | C#CC(=C)N(C)C(=S)NN | false | CCC(C)C(C)C(C)CC | 155.226 | 45.6571 | -0.1867 | 2 | 2 | 19 | 41.29 |
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