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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=CC(=C)C1=CN=CS1 | C=C(C=NN)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.21 | 43.8274 | 1.1008 | 4 | 1 | 17 | 51.27 |
C1CNC(C1)C1=NSC=N1 | c1nc(C2CCCN2)ns1 | false | C1CCC(C2CCCC2)C1 | c1nc(C2CCCN2)ns1 | 155.226 | 39.8867 | 0.9626 | 4 | 1 | 19 | 37.81 |
CC1=COC=C1S(C)(=O)=O | Cc1cocc1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1ccoc1 | 160.194 | 36.5548 | 0.99152 | 3 | 0 | 18 | 47.28 |
CCC#CC1=C(N)C=NS1 | CCC#Cc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 43.6954 | 1.4868 | 3 | 1 | 18 | 38.91 |
CC1=NN(C=C)C(=S)NO1 | C=CN1N=C(C)ONC1=S | false | CCC1CC(C)CCC1C | S=C1NN=CON1 | 157.198 | 41.9637 | 0.585 | 3 | 1 | 17 | 36.86 |
OC(CC=C)C1=CSN=N1 | C=CCC(O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 156.21 | 39.6828 | 1.1476 | 4 | 1 | 18 | 46.01 |
CCC12CC(C1)S(=O)(=O)C2 | CCC12CC(C1)S(=O)(=O)C2 | true | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)CC2CC1C2 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
CC1=CS(=O)(=O)NC=NC1 | CC1=CS(=O)(=O)NC=NC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCN=CN1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CCON1C2CC2NC1=S | CCON1C(=S)NC2CC21 | false | CCCC1C(C)CC2CC21 | S=C1NC2CC2N1 | 158.226 | 41.3917 | 0.2689 | 2 | 1 | 20 | 24.5 |
C#CC1=C2C=CNC2=NS1 | C#Cc1snc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
CCC1=CSC(CC)=C1C | CCc1csc(CC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.278 | 47.812 | 3.18132 | 1 | 0 | 24 | 0 |
ClC1=CON=C1CN1CC1 | Clc1conc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CN2CC2)no1 | 158.588 | 36.79 | 1.1436 | 3 | 0 | 17 | 29.04 |
O=CN1CCC2=C1SN=C2 | O=CN1CCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCN2 | 154.194 | 39.228 | 0.662 | 3 | 0 | 16 | 33.2 |
CCC1=NSN=C1C1CO1 | CCc1nsnc1C1CO1 | false | CCC1CCCC1C1CC1 | c1nsnc1C1CO1 | 156.21 | 37.98 | 1.1718 | 4 | 0 | 18 | 38.31 |
CCC(C#C)C1=CSN=C1 | C#CC(CC)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
CC(N=CN)S(=O)(=O)C#N | CC(N=CN)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 161.186 | 36.6742 | -0.78472 | 4 | 1 | 17 | 96.31 | |
OCCNS(=O)(=O)CC#C | C#CCS(=O)(=O)NCCO | false | CCCCC(C)(C)CCC | 163.198 | 37.7083 | -1.4687 | 3 | 2 | 19 | 66.4 | |
CCC1NC(=S)N(O)C1C | CCC1NC(=S)N(O)C1C | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 160.242 | 42.9002 | 0.7328 | 2 | 2 | 22 | 35.5 |
CN1CC1C1=NSC(C)=N1 | Cc1nc(C2CN2C)ns1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CN2)ns1 | 155.226 | 40.017 | 0.83302 | 4 | 0 | 19 | 28.79 |
CC1CCN=C2N=CSN12 | CC1CCN=C2N=CSN21 | false | CC1CCCC2CCCC12 | C1=NC2=NCCCN2S1 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
CN(N=CCC=C)C(N)=S | C=CCC=NN(C)C(N)=S | false | CCCCCC(C)C(C)C | 157.242 | 47.8544 | 0.7237 | 2 | 1 | 21 | 41.62 | |
CC#CC1CC(O)S1(=O)=O | CC#CC1CC(O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 160.194 | 36.7816 | -0.4848 | 3 | 1 | 18 | 54.37 |
CC1=CCC2=C(Cl)C=CN12 | CC1=CCc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | C1=Cn2cccc2C1 | 153.612 | 43.093 | 2.5584 | 1 | 0 | 18 | 4.93 |
CC1=CN=C(S1)N=CNO | Cc1cnc(N=CNO)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 39.9252 | 1.09012 | 4 | 2 | 17 | 57.51 |
N#CCNCC1=CN=CS1 | N#CCNCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.21 | 39.4337 | 0.75628 | 4 | 1 | 17 | 48.71 |
CNC1=C(CCO)C=CS1 | CNc1sccc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 44.6555 | 1.3246 | 3 | 2 | 21 | 32.26 |
CC(=C)CC1=CSC(O)=C1 | C=C(C)Cc1csc(O)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.234 | 44.5018 | 2.5723 | 2 | 1 | 20 | 20.23 |
CC1(CNC1)C1=NC=CS1 | CC1(c2nccs2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2CNC2)n1 | 154.238 | 42.3357 | 1.004 | 3 | 1 | 20 | 24.92 |
CCC1=C(Cl)C(C)=C(C)N1 | CCc1[nH]c(C)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.644 | 44.6547 | 2.84734 | 0 | 1 | 22 | 15.79 |
COCC=CC1=CSC=C1 | COCC=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 45.229 | 2.4077 | 2 | 0 | 20 | 9.23 |
CC=COC1=CSC(O)=C1 | CC=COc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.206 | 41.4258 | 2.3661 | 3 | 1 | 18 | 29.46 |
OC1C2CCOS(=O)(=O)C12 | O=S1(=O)OCCC2C(O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)OCCC2CC21 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
CC1=CC(Cl)=C2CCC2=C1 | Cc1cc(Cl)c2c(c1)CC2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CC2 | 152.624 | 43.597 | 2.74702 | 0 | 0 | 19 | 0 |
CCS(=O)(=O)C(=C)CCO | C=C(CCO)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 164.226 | 40.3036 | 0.3172 | 3 | 1 | 22 | 54.37 | |
NC(=S)N1CC=CCC=C1 | NC(=S)N1C=CCC=CC1 | false | CC(C)C1CCCCCC1 | C1=CCNC=CC1 | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
CC(=C)N(O)C(=S)NC=N | C=C(C)N(O)C(=S)NC=N | false | CCCC(C)C(C)C(C)C | 159.214 | 42.9569 | 0.69277 | 3 | 3 | 19 | 59.35 | |
CN1CC2(CN2)S(=O)(=O)N1 | CN1CC2(CN2)S(=O)(=O)N1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)NNCC12CN2 | 163.202 | 35.4192 | -1.9343 | 4 | 2 | 19 | 71.35 |
NNC1=NOC(C=C)=C1Cl | C=Cc1onc(NN)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 159.576 | 39.4141 | 1.2566 | 4 | 2 | 16 | 64.08 |
CNC(=S)N1N=CCC1=C | C=C1CC=NN1C(=S)NC | false | CCC(C)C1CCCC1C | C=C1CC=NN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
CC1(C)CC(=C)S(=O)(=O)C1 | C=C1CC(C)(C)CS1(=O)=O | false | CC1CC(C)(C)CC1(C)C | C=C1CCCS1(=O)=O | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
CC1(C)CC(C)(O)S1(=O)=O | CC1(C)CC(C)(O)S1(=O)=O | true | CC1(C)CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.2396 | 0.292 | 3 | 1 | 22 | 54.37 |
CC(N)C1=C(Cl)C(O)=CN1 | CC(N)c1[nH]cc(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 40.0699 | 1.3934 | 2 | 3 | 19 | 62.04 |
CCC1=C(NC)C(Cl)=CS1 | CCc1scc(Cl)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 175.684 | 48.2537 | 3.0056 | 2 | 1 | 20 | 12.03 |
CCCC(N)C1=CN=CS1 | CCCC(N)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.254 | 43.9504 | 1.943 | 3 | 1 | 22 | 38.91 |
C1NN=CC1C1=CSC=C1 | C1=NNCC1c1ccsc1 | false | C1CCC(C2CCCC2)C1 | C1=NNCC1c1ccsc1 | 152.222 | 43.5547 | 1.4207 | 3 | 1 | 18 | 24.39 |
CCC1=CS(=O)(=O)N=C1C | CCC1=CS(=O)(=O)N=C1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 159.21 | 40.4028 | 1.0846 | 2 | 0 | 19 | 46.5 |
CC1=CSC(CO)=C1C#C | C#Cc1c(C)csc1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 42.9138 | 1.53012 | 2 | 1 | 18 | 20.23 |
NC1COCC2=C1SN=N2 | NC1COCc2nnsc21 | false | CC1CCCC2CCCC12 | C1Cc2snnc2CO1 | 157.198 | 36.4934 | 0.0681 | 5 | 1 | 17 | 61.03 |
CC12NC1C1NC1S2(=O)=O | CC12NC1C1NC1S2(=O)=O | true | CC1(C)C2CC2C2CC21C | O=S1(=O)C2NC2C2NC21 | 160.198 | 34.9602 | -1.5993 | 4 | 2 | 18 | 78.02 |
CC1=COS(=O)(=O)C2CC12 | CC1=COS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)OC=CC2CC21 | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
ClC1=CNC(C=CC#N)=C1 | N#CC=Cc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 152.584 | 40.4497 | 2.20488 | 1 | 1 | 15 | 39.58 |
CC1CC2CNC(=S)N2N1 | CC1CC2CNC(=S)N2N1 | true | CC1CC2CCC(C)C2C1 | S=C1NCC2CCNN12 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
CC#CC1=CSC=C1C#N | CC#Cc1cscc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 147.202 | 41.586 | 1.99118 | 2 | 0 | 15 | 23.79 |
O=C1CCC1C1=CN=CS1 | O=C1CCC1c1cncs1 | false | CC1CCC1C1CCCC1 | O=C1CCC1c1cncs1 | 153.206 | 39.096 | 1.5896 | 3 | 0 | 17 | 29.96 |
CCC1C2OC2CS1(=O)=O | CCC1C2OC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2OC2C1 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 46.67 |
ClC1=C(OC=C1)C=CC#N | N#CC=Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 153.568 | 38.365 | 2.46978 | 2 | 0 | 14 | 36.93 |
CC(=C)ON1SC(=N)N=C1 | C=C(C)On1cnc(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 37.3527 | 0.38627 | 5 | 1 | 17 | 50.9 |
CN1SN=C(CC#N)C1=N | Cn1snc(CC#N)c1=N | false | CCCC1CCC(C)C1C | N=c1cns[nH]1 | 154.198 | 36.2567 | 0.02715 | 5 | 1 | 16 | 65.46 |
CCOC1=NSC(=C1)C#C | C#Cc1cc(OCC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 41.218 | 1.5231 | 3 | 0 | 17 | 22.12 |
CC(C)(C)OC1=CN=NS1 | CC(C)(C)Oc1cnns1 | false | CC(C)(C)CC1CCCC1 | c1csnn1 | 158.226 | 40.29 | 1.7154 | 4 | 0 | 20 | 35.01 |
CC(C)CC1=CC(=O)SN1 | CC(C)Cc1cc(=O)s[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1cc[nH]s1 | 157.238 | 43.4817 | 1.6349 | 2 | 1 | 21 | 32.86 |
OCC1C(OS1(=O)=O)C=C | C=CC1OS(=O)(=O)C1CO | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 164.182 | 34.8636 | -0.7381 | 4 | 1 | 18 | 63.6 |
NC1=C(Cl)C=C(O)C=C1Cl | Nc1c(Cl)cc(O)cc1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 178.018 | 42.5392 | 2.2812 | 2 | 2 | 15 | 46.25 |
CN1CC(=C)CNC(=S)N1 | C=C1CNC(=S)NN(C)C1 | false | CC1CCC(C)CC(C)C1 | C=C1CNNC(=S)NC1 | 157.242 | 45.5064 | -0.1329 | 2 | 2 | 21 | 27.3 |
CN1C=C(O)C(Cl)=C1CN | Cn1cc(O)c(Cl)c1CN | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 39.9792 | 0.8428 | 3 | 2 | 19 | 51.18 |
CCN1C=C(Cl)C=C1NC | CCn1cc(Cl)cc1NC | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 158.632 | 44.6627 | 2.2031 | 2 | 1 | 21 | 16.96 |
CCN1NCCCS1(=O)=O | CCN1NCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCNN1 | 164.23 | 38.7865 | -0.4536 | 3 | 1 | 22 | 49.41 |
O=C1CN=CNS(=O)(=O)C1 | O=C1CN=CNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=C1CN=CNS(=O)(=O)C1 | 162.17 | 35.2885 | -1.4832 | 4 | 1 | 16 | 75.6 |
C=CC1C2CS(=O)(=O)OC12 | C=CC1C2CS(=O)(=O)OC12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2O1 | 160.194 | 35.8368 | 0.147 | 3 | 0 | 18 | 43.37 |
CC(C)C1=CC(CN)=NS1 | CC(C)c1cc(CN)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
CC1C(C)S(=O)(=O)CN1C | CC1C(C)S(=O)(=O)CN1C | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCNC1 | 163.242 | 40.4738 | 0.0811 | 3 | 0 | 23 | 37.38 |
ClC1=CN2CCC(=O)C2=C1 | O=C1CCn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | O=C1CCn2cccc21 | 155.584 | 38.3895 | 1.7279 | 2 | 0 | 16 | 22 |
CS(=O)(=O)C1ON=CC=C1 | CS(=O)(=O)C1C=CC=NO1 | false | CC(C)(C)C1CCCCC1 | C1=CCON=C1 | 161.182 | 37.3488 | -0.0707 | 4 | 0 | 17 | 55.73 |
OCCC(O)C1=CC=CS1 | OCCC(O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 158.222 | 40.9816 | 1.1639 | 3 | 2 | 20 | 40.46 |
C=CN1CC(C#C)S1(=O)=O | C#CC1CN(C=C)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 157.194 | 38.4438 | -0.2229 | 2 | 0 | 17 | 37.38 |
CNNC(=S)NC1(C)CC1 | CNNC(=S)NC1(C)CC1 | true | CCCC(C)CC1(C)CC1 | C1CC1 | 159.258 | 45.5681 | 0.1374 | 2 | 3 | 23 | 36.09 |
COC(NC(N)=S)=CC#C | C#CC=C(NC(N)=S)OC | false | CCCC(CC)CC(C)C | 156.21 | 43.8461 | -0.0594 | 2 | 2 | 18 | 47.28 | |
CCCC1=CNC(S1)=NC | CCCc1c[nH]c(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.254 | 44.1517 | 1.5592 | 2 | 1 | 22 | 28.15 |
CCC(O)S(=O)(=O)CNC | CCC(O)S(=O)(=O)CNC | true | CCCC(C)(C)C(C)CC | 167.23 | 39.1443 | -0.6935 | 4 | 2 | 23 | 66.4 | |
CC1(C)OC=CNS1(=O)=O | CC1(C)OC=CNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)COC=CN1 | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
CC12CN1CS(=O)(=O)C2O | CC12CN1CS(=O)(=O)C2O | true | CC1C(C)(C)CC2CC21C | O=S1(=O)CC2CN2C1 | 163.198 | 34.9046 | -1.235 | 4 | 1 | 19 | 57.38 |
CC=C(C1CO1)S(C)(=O)=O | CC=C(C1CO1)S(C)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CO1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 46.67 |
CCC1CC1C1=CSC=N1 | CCC1CC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)cs1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
CC(C)CS(=O)(=O)NC=N | CC(C)CS(=O)(=O)NC=N | true | CCCC(C)(C)CC(C)C | 164.23 | 40.5442 | 0.16887 | 3 | 2 | 22 | 70.02 | |
CC1(C)OCC(=C)S1(=O)=O | C=C1COC(C)(C)S1(=O)=O | false | CC1CCC(C)(C)C1(C)C | C=C1COCS1(=O)=O | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC1C(C)C2=C(Cl)C=NN12 | CC1c2c(Cl)cnn2C1C | false | CC1CCC2C(C)C(C)C12 | c1cc2n(n1)CC2 | 156.616 | 40.363 | 2.2146 | 2 | 0 | 19 | 17.82 |
CC1=COC2=C1SC(O)=C2 | Cc1coc2cc(O)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
OCC1CC1C1=CC=NS1 | OCC1CC1c1ccns1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)sn1 | 155.222 | 40.0478 | 1.2389 | 3 | 1 | 19 | 33.12 |
OCC1=CSN=C1OC=C | C=COc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 38.8618 | 1.1577 | 4 | 1 | 17 | 42.35 |
OCC1=CSC(C#C)=C1O | C#Cc1scc(CO)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.19 | 39.8416 | 0.9273 | 3 | 2 | 16 | 40.46 |
CC1=CSC(OC=C)=C1Cl | C=COc1scc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 174.652 | 44.891 | 3.23222 | 2 | 0 | 17 | 9.23 |
CC(=N)NC1=CNSC1=O | CC(=N)Nc1c[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cc[nH]s1 | 157.198 | 41.9631 | 0.84547 | 3 | 3 | 17 | 68.74 |
CC(N)C1=CC(N)=C(O)S1 | CC(N)c1cc(N)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 158.226 | 42.9986 | 1.0556 | 4 | 3 | 20 | 72.27 |
C=C1NC(=S)NN=C1C#C | C#CC1=NNC(=S)NC1=C | false | CCC1CCC(C)CC1C | C=C1C=NNC(=S)N1 | 151.194 | 44.2774 | -0.033 | 2 | 2 | 15 | 36.42 |
NC(=N)C1=CC(C=O)=CS1 | N=C(N)c1cc(C=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 154.194 | 40.7226 | 0.84467 | 3 | 2 | 16 | 66.94 |
CC12CC(O1)C=CS2(=O)=O | CC12CC(C=CS1(=O)=O)O2 | false | CC1(C)CCC2CC1(C)C2 | O=S1(=O)C=CC2CC1O2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
ClC1=CN2C(=O)CC2=C1Cl | O=C1Cc2c(Cl)c(Cl)cn21 | false | CC1CC2C(C)CC2C1C | O=C1Cc2cccn21 | 176.002 | 38.7825 | 1.9912 | 2 | 0 | 13 | 22 |
CN1SC=C(C=NO)C1=N | Cn1scc(C=NO)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 157.198 | 38.5252 | 0.37417 | 5 | 2 | 17 | 61.37 |
CC(CN(C)C)S(C)(=O)=O | CC(CN(C)C)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 165.258 | 42.8598 | -0.0189 | 3 | 0 | 25 | 37.38 | |
CCNC(=S)N1CC1(C)C | CCNC(=S)N1CC1(C)C | true | CCCC(C)C1CC1(C)C | C1CN1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.04 |
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