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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CCC(CN)C(NC(N)=S)=N1 | CC1=CCC(CN)C(NC(N)=S)=N1 | true | CCC1CCC(C)CC1CC(C)C | C1=CN=CCC1 | 198.295 | 58.2745 | 0.1005 | 3 | 3 | 27 | 76.43 |
CC=C(C)C1NC(=S)NC1CC=O | CC=C(C)C1NC(=S)NC1CC=O | true | CCCC1CC(C)CC1C(C)CC | S=C1NCCN1 | 198.291 | 56.5574 | 0.7565 | 2 | 2 | 27 | 41.13 |
CC1=CC2=C(S1)C1(C)CC(C1)CO2 | Cc1cc2c(s1)C1(C)CC(CO2)C1 | false | CC1CC2CCC3CC(C)(C3)C2C1 | c1cc2c(s1)C1CC(CO2)C1 | 194.299 | 54.627 | 3.11662 | 2 | 0 | 27 | 9.23 |
CC(C1CC1)N(C=NO)S(N)(=O)=O | CC(C1CC1)N(C=NO)S(N)(=O)=O | true | CCCC(C(C)C1CC1)C(C)(C)C | C1CC1 | 207.255 | 47.4107 | -0.2921 | 4 | 2 | 26 | 95.99 |
C=C(C#N)C1=COC2C1CS2(=O)=O | C=C(C#N)C1=COC2C1CS2(=O)=O | true | CCC(C)C1CCC2C1CC2(C)C | O=S1(=O)CC2C=COC21 | 197.215 | 44.9858 | 0.35098 | 4 | 0 | 20 | 67.16 |
OC1=CSC2=C1C(=C)C=CC(=O)N2 | C=C1C=CC(=O)Nc2scc(O)c21 | false | CC1CCC(C)C2C(C)CCC2C1 | C=C1C=CC(=O)Nc2sccc21 | 193.227 | 52.7875 | 1.9752 | 3 | 2 | 20 | 49.33 |
CC1CCCCC1C1=CSNC1=O | CC1CCCCC1c1cs[nH]c1=O | false | CC1CCCCC1C1CCCC1C | O=c1[nH]scc1C1CCCCC1 | 197.303 | 55.3127 | 2.7301 | 2 | 1 | 28 | 32.86 |
CN(C=O)N=C1SNC(C#C)=C1Cl | C#Cc1[nH]sc(=NN(C)C=O)c1Cl | false | CCC(C)CC1CCC(CC)C1C | N=c1cc[nH]s1 | 215.665 | 51.0047 | 0.6148 | 3 | 1 | 19 | 48.46 |
CNNS(=O)(=O)CC(=C)C(=C)C=O | C=C(C=O)C(=C)CS(=O)(=O)NNC | false | CCCC(C)(C)CC(C)C(C)CC | 204.251 | 50.3262 | -0.6485 | 4 | 2 | 25 | 75.27 | |
CNCC1(CO)CCS(=O)(=O)C1=C | C=C1C(CO)(CNC)CCS1(=O)=O | false | CCCC1(CC)CCC(C)(C)C1C | C=C1CCCS1(=O)=O | 205.279 | 50.9893 | -0.4833 | 4 | 2 | 28 | 66.4 |
CCOC1=C(NC)C=C(S1)C=NN | CCOc1sc(C=NN)cc1NC | false | CCCC1CC(CC)C(CCC)C1 | c1ccsc1 | 199.279 | 56.8161 | 1.4811 | 5 | 2 | 26 | 59.64 |
ON1CC(=O)C2CCCN2NC1=S | O=C1CN(O)C(=S)NN2CCCC12 | false | CC1CC(C)C2CCCC2CC1C | O=C1CNC(=S)NN2CCCC12 | 201.251 | 48.9612 | -0.4858 | 4 | 2 | 24 | 55.81 |
NC=C1C(O)C2=C(NC=C2Cl)C1=O | NC=C1C(=O)c2[nH]cc(Cl)c2C1O | false | CCC1C(C)C2CCC(C)C2C1C | C=C1Cc2cc[nH]c2C1=O | 198.609 | 47.3634 | 0.7404 | 3 | 3 | 20 | 79.11 |
CC12OC(CS(=O)(=O)C1O)C(=C)O2 | C=C1OC2(C)OC1CS(=O)(=O)C2O | false | CC1CC2(C)CC1CC(C)(C)C2C | C=C1OC2CS(=O)(=O)CC1O2 | 206.219 | 43.2966 | -0.6215 | 5 | 1 | 23 | 72.83 |
CCC1(CCS1(=O)=O)NC1CCC1 | CCC1(NC2CCC2)CCS1(=O)=O | false | CCC1(CC2CCC2)CCC1(C)C | O=S1(=O)CCC1NC1CCC1 | 203.307 | 52.2005 | 1.0533 | 3 | 1 | 30 | 46.17 |
CC1=C(C)N(C=NO)C(=S)N2CC12 | CC1=C(C)N(C=NO)C(=S)N2CC12 | true | CCCC1C(C)C(C)C2CC2C1C | S=C1NC=CC2CN12 | 197.263 | 53.5835 | 0.9825 | 3 | 1 | 24 | 38.84 |
CNC(=O)C1=CC=C(CC(C)O)S1 | CNC(=O)c1ccc(CC(C)O)s1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1ccsc1 | 199.275 | 53.094 | 1.031 | 3 | 2 | 26 | 49.33 |
NC1C2=C(CN(C=N)C1=O)N=CS2 | N=CN1Cc2ncsc2C(N)C1=O | false | CCC1CC2CCCC2C(C)C1C | O=C1Cc2scnc2CN1 | 196.235 | 48.3761 | 0.09217 | 5 | 2 | 21 | 83.07 |
CC1CNC(=O)C2=C1C=C(S2)C=C | C=Cc1cc2c(s1)C(=O)NCC2C | false | CCC1CC2C(C)CCC(C)C2C1 | O=C1NCCc2ccsc21 | 193.271 | 55.1582 | 2.238 | 2 | 1 | 24 | 29.1 |
CC1=C2C(CC(C#C)=C2C#C)=NS1 | C#CC1=C(C#C)c2c(nsc2C)C1 | false | CCC1CC2CCC(C)C2C1CC | C1=Cc2csnc2C1 | 185.251 | 55.141 | 2.02762 | 2 | 0 | 20 | 12.89 |
CNN=CCC1=CC(N)=C(S1)C#N | CNN=CCc1cc(N)c(C#N)s1 | false | CCCCCC1CC(C)C(CC)C1 | c1ccsc1 | 194.263 | 54.7021 | 0.94968 | 5 | 2 | 23 | 74.2 |
CC(O)CC1=NOC(CC=O)=C1Cl | CC(O)Cc1noc(CC=O)c1Cl | false | CCCC1CCC(CC(C)C)C1C | c1cnoc1 | 203.625 | 46.6658 | 0.9927 | 4 | 1 | 23 | 63.33 |
CC(=C)C(O)(CO)CN(N)C(N)=S | C=C(C)C(O)(CO)CN(N)C(N)=S | false | CCC(C)(CC(C)C(C)C)C(C)C | 205.283 | 54.5284 | -1.2948 | 4 | 4 | 28 | 95.74 | |
CC1=CC2CCOCC1S(=O)(=O)O2 | CC1=CC2CCOCC1S(=O)(=O)O2 | true | CC1CC2CCCCC1C(C)(C)C2 | O=S1(=O)OC2C=CC1COCC2 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
CN1CC2OC22C1CC1=NSN=C21 | CN1CC2OC23c2nsnc2CC13 | false | CC1CC2CC23C1CC1CCCC13 | C1c2nsnc2C23OC2CNC13 | 195.247 | 46.582 | 0.0023 | 5 | 0 | 22 | 41.55 |
O=S1(=O)CC2=COC=C2C=NN=C1 | O=S1(=O)C=NN=Cc2cocc2C1 | false | CC1(C)CCCCC2CCCC2C1 | O=S1(=O)C=NN=Cc2cocc2C1 | 198.203 | 47.4178 | 0.5702 | 5 | 0 | 19 | 72 |
NC1CC2C=CC3=CSN=C3C2C1 | NC1CC2C=Cc3csnc3C2C1 | false | CC1CC2CCC3CCCC3C2C1 | C1=CC2CCCC2c2nscc21 | 192.287 | 54.5884 | 1.9908 | 3 | 1 | 25 | 38.91 |
CC(C)N1CCN(O)S(=O)(=O)C1C | CC(C)N1CCN(O)S(=O)(=O)C1C | true | CC(C)C1CCC(C)C(C)(C)C1C | O=S1(=O)CNCCN1 | 208.283 | 48.7163 | 0.0774 | 4 | 1 | 29 | 60.85 |
ClC1=CNC=C1C1OCCON=C1 | Clc1c[nH]cc1C1C=NOCCO1 | false | CC1CCCC1C1CCCCCC1 | C1=NOCCOC1c1cc[nH]c1 | 200.625 | 48.9397 | 1.7418 | 3 | 1 | 22 | 46.61 |
S=C1NC=C(NC(=S)N1)C=CC#C | C#CC=CC1=CNC(=S)NC(=S)N1 | false | CCCCC1CCC(C)CC(C)C1 | S=C1NC=CNC(=S)N1 | 209.299 | 60.6591 | 0.3694 | 2 | 3 | 20 | 36.09 |
CC(C)C(C)OC1=C(C=NS1)C#C | C#Cc1cnsc1OC(C)C(C)C | false | CCC1CCCC1CC(C)C(C)C | c1cnsc1 | 195.287 | 54.977 | 2.5477 | 3 | 0 | 26 | 22.12 |
CC(N)CN1CCC(O)CS1(=O)=O | CC(N)CN1CCC(O)CS1(=O)=O | true | CC(C)CC1CCC(C)CC1(C)C | O=S1(=O)CCCCN1 | 208.283 | 49.633 | -1.27 | 4 | 2 | 29 | 83.63 |
CCC1ON(C)S(=O)(=O)N2CC12C | CCC1ON(C)S(=O)(=O)N2CC12C | true | CCC1CC(C)C(C)(C)C2CC12C | O=S1(=O)NOCC2CN21 | 206.267 | 46.9578 | -0.0389 | 3 | 0 | 27 | 49.62 |
OCCN1CC2NC2C=CNC1=S | OCCN1CC2NC2C=CNC1=S | true | CCCC1CC2CC2CCCC1C | S=C1NC=CC2NC2CN1 | 199.279 | 54.2442 | -0.9771 | 3 | 3 | 26 | 57.44 |
C=CC1C2NCC=C2C2=C1C=NS2 | C=CC1c2cnsc2C2=CCNC21 | false | CCC1C2CCCC2C2CCCC12 | C1=C2c3sncc3CC2NC1 | 190.271 | 54.8197 | 1.7815 | 3 | 1 | 23 | 24.92 |
CC1OC(=O)C1C#CC1=NSC=C1 | CC1OC(=O)C1C#Cc1ccsn1 | false | CC1CC(C)C1CCC1CCCC1 | O=C1OCC1C#Cc1ccsn1 | 193.227 | 48.036 | 1.0561 | 4 | 0 | 20 | 39.19 |
OS(=O)(=O)C1CC11CN(C=N1)N=C | C=NN1C=NC2(CC2S(=O)(=O)O)C1 | false | CCC1CCC2(C1)CC2C(C)(C)C | C1=NC2(CC2)CN1 | 203.223 | 47.4316 | -0.6552 | 5 | 1 | 22 | 82.33 |
CC1CNC(=S)N1CCCC1CC1 | CC1CNC(=S)N1CCCC1CC1 | true | CC1CCC(C)C1CCCC1CC1 | S=C1NCCN1CCCC1CC1 | 198.335 | 58.7267 | 1.7552 | 1 | 1 | 31 | 15.27 |
CCN(O)C(=S)N(C)NCCNC | CCN(O)C(=S)N(C)NCCNC | true | CCCCCC(C)C(C)C(C)CC | 206.315 | 56.4569 | -0.3618 | 4 | 3 | 31 | 50.77 | |
CCC(=O)NC(OC)=CS(C)(=O)=O | CCC(=O)NC(=CS(C)(=O)=O)OC | false | CCC(C)CC(CC)CC(C)(C)C | 207.251 | 48.3695 | 0.0025 | 4 | 1 | 26 | 72.47 | |
CC1COC(C)(C1)C1=C(O)SC=N1 | CC1COC(C)(c2ncsc2O)C1 | false | CC1CCC(C)(C2CCCC2C)C1 | c1nc(C2CCCO2)cs1 | 199.275 | 50.8638 | 2.1203 | 4 | 1 | 26 | 42.35 |
CC1CCC2=CC(=CS2)C(=N)NC1 | CC1CCc2cc(cs2)C(=N)NC1 | false | CC1CCC2CCC(C2)C(C)CC1 | N=C1NCCCCc2cc1cs2 | 194.303 | 56.6354 | 2.24537 | 2 | 2 | 27 | 35.88 |
CNCC(CNC(N)=S)C(=O)OC | CNCC(CNC(N)=S)C(=O)OC | true | CCCC(CCC(C)C)C(C)CC | 205.283 | 54.2208 | -1.1718 | 4 | 3 | 28 | 76.38 | |
ClC1=CN2OC3OCC=C3N2C1=N | N=c1c(Cl)cn2n1C1=CCOC1O2 | false | CC1CC2CC3CCCC3C2C1C | N=c1ccn2n1C1=CCOC1O2 | 199.597 | 43.8797 | 0.06187 | 5 | 1 | 19 | 52.17 |
CC(C)=C1C2=C(CC1(C)N)SN=C2 | CC(C)=C1c2cnsc2CC1(C)N | false | CC(C)C1C2CCCC2CC1(C)C | C=C1CCc2sncc21 | 194.303 | 56.6784 | 2.21 | 3 | 1 | 27 | 38.91 |
CCOC1=NSC2=C1C(CN2)C#C | C#CC1CNc2snc(OCC)c21 | false | CCCC1CCC2CCC(CC)C12 | c1nsc2c1CCN2 | 194.259 | 53.3467 | 1.6841 | 4 | 1 | 23 | 34.15 |
CC1(CC1)NCC1C2CNC(=S)N12 | CC1(NCC2C3CNC(=S)N32)CC1 | false | CC1CCC2C(CCC3(C)CC3)C12 | S=C1NCC2C(CNC3CC3)N12 | 197.307 | 55.6574 | 0.0694 | 2 | 2 | 28 | 27.07 |
CN1N=CCCC2(C)CS(=O)(=O)C12 | CN1N=CCCC2(C)CS(=O)(=O)C12 | true | CC1CCCCC2(C)CC(C)(C)C12 | O=S1(=O)CC2CCC=NNC21 | 202.279 | 51.1708 | 0.4586 | 4 | 0 | 27 | 49.74 |
S=C1NC2C=C3CON=C3N=C2N1 | S=C1NC2=NC3=NOCC3=CC2N1 | false | CC1CC2CC3CCCC3CC2C1 | S=C1NC2=NC3=NOCC3=CC2N1 | 194.219 | 51.5624 | -0.4851 | 4 | 2 | 19 | 58.01 |
NC1=NC(=CS1)C(=C)CNCC=O | C=C(CNCC=O)c1csc(N)n1 | false | CCCCCC(C)C1CCC(C)C1 | c1cscn1 | 197.263 | 54.4941 | 0.527 | 5 | 2 | 24 | 68.01 |
CC=CC1C(CN)N1C(=S)N(C)O | CC=CC1C(CN)N1C(=S)N(C)O | true | CCCC1C(CC)C1C(C)C(C)C | C1CN1 | 201.295 | 55.4309 | 0.1799 | 3 | 2 | 28 | 52.5 |
CCC1C2(C)C(C=CC2C)S1(=O)=O | CCC1C2(C)C(C)C=CC2S1(=O)=O | false | CCC1C(C)(C)C2CCC(C)C12C | O=S1(=O)CC2CC=CC21 | 200.303 | 53.1978 | 1.7742 | 2 | 0 | 29 | 34.14 |
CC(CO)C1=NSN=C1NCCN | CC(CO)c1nsnc1NCCN | false | CCCCC1CCCC1C(C)CC | c1cnsn1 | 202.283 | 52.9539 | 0.0045 | 6 | 3 | 27 | 84.06 |
CC(=O)NC1=CC2=C(S1)C1CN1C2 | CC(=O)Nc1cc2c(s1)C1CN1C2 | false | CC(C)CC1CC2CC3CC3C2C1 | c1cc2c(s1)C1CN1C2 | 194.259 | 51.7737 | 1.5768 | 3 | 1 | 23 | 32.11 |
CCCCOC1=C(NC)NC(=N)S1 | CCCCOc1sc(=N)[nH]c1NC | false | CCCCCC1CC(C)CC1CC | N=c1[nH]ccs1 | 201.295 | 54.4741 | 1.77627 | 4 | 3 | 28 | 60.9 |
O=S1(=O)NC=NC2CNC1C1OC21 | O=S1(=O)NC=NC2CNC1C1OC21 | true | CC1(C)CCCC2CCC1C1CC21 | O=S1(=O)NC=NC2CNC1C1OC21 | 203.223 | 44.7872 | -1.987 | 5 | 2 | 22 | 83.09 |
OC1=C(SC=C1Cl)N=C1NC=CO1 | Oc1c(Cl)csc1N=c1[nH]cco1 | false | CC1CCC(CC2CCCC2)C1C | c1csc(N=c2[nH]cco2)c1 | 216.649 | 49.2755 | 2.2606 | 4 | 2 | 18 | 61.52 |
CC1=C(C2CC1N2)C1=NSC(O)=C1 | CC1=C(c2cc(O)sn2)C2CC1N2 | false | CC1CCC(C2C3CC(C3)C2C)C1 | C1=C(c2ccsn2)C2CC1N2 | 194.259 | 51.7015 | 1.3663 | 4 | 2 | 23 | 45.15 |
C=C(C1CN1)C1NC(=N)OS1(=O)=O | C=C(C1CN1)C1NC(=N)OS1(=O)=O | true | CC1CC(C(C)C2CC2)C(C)(C)C1 | C=C(C1CN1)C1NC(=N)OS1(=O)=O | 203.223 | 45.5859 | -1.27513 | 5 | 3 | 22 | 101.19 |
S=C1NCCCC=C2OC=CCN12 | S=C1NCCCC=C2OC=CCN12 | true | CC1CCCCCC2CCCCC12 | S=C1NCCCC=C2OC=CCN12 | 196.275 | 54.8487 | 1.342 | 2 | 1 | 25 | 24.5 |
CC1N2CC2CCCC2=CC1=CS2 | CC1c2csc(c2)CCCC2CN21 | false | CC1C2CCC(CCCC3CC31)C2 | c1sc2cc1CN1CC1CCC2 | 193.315 | 56.166 | 2.8296 | 2 | 0 | 28 | 3.01 |
CC(C)CNN(C=N)C(=S)N(C)C | CC(C)CNN(C=N)C(=S)N(C)C | true | CCC(CCC(C)C)C(C)C(C)C | 202.327 | 59.7484 | 0.90257 | 3 | 2 | 31 | 42.36 | |
C=C1C2C=NN=CN2C(=S)N1C=O | C=C1C2C=NN=CN2C(=S)N1C=O | true | CCC1C(C)C2CCCCC2C1C | C=C1NC(=S)N2C=NN=CC12 | 194.219 | 52.252 | -0.0447 | 4 | 0 | 19 | 48.27 |
CNN(C(N)=S)C1=CNC(=C1)C#C | C#Cc1cc(N(NC)C(N)=S)c[nH]1 | false | CCC1CCC(C(CC)C(C)C)C1 | c1cc[nH]c1 | 194.263 | 57.0518 | 0.1804 | 2 | 3 | 23 | 57.08 |
CN(CC(O)C#N)C1=NNC=C1Cl | CN(CC(O)C#N)c1n[nH]cc1Cl | false | CCC(C)CC(C)C1CCCC1C | c1cn[nH]c1 | 200.629 | 48.4875 | 0.38378 | 4 | 2 | 22 | 75.94 |
CC1=C(CCN2CC2)CS(=O)(=O)C1 | CC1=C(CCN2CC2)CS(=O)(=O)C1 | true | CC1CC(C)(C)CC1CCC1CC1 | O=S1(=O)CC=C(CCN2CC2)C1 | 201.291 | 52.4108 | 0.437 | 3 | 0 | 28 | 37.15 |
CN1CC2C1C=CC1=NSC(C)=C21 | Cc1snc2c1C1CN(C)C1C=C2 | false | CC1CC2C1CCC1CCC(C)C12 | C1=CC2NCC2c2csnc21 | 192.287 | 55.044 | 1.87592 | 3 | 0 | 25 | 16.13 |
NC1=C(CC=C)C(=O)N(S1)C1CC1 | C=CCc1c(N)sn(C2CC2)c1=O | false | CCCC1C(C)CC(C2CC2)C1C | O=c1ccsn1C1CC1 | 196.275 | 55.1634 | 1.5554 | 4 | 1 | 25 | 48.02 |
CC1N2C=NC=C2C1(O)S(C)(=O)=O | CC1n2cncc2C1(O)S(C)(=O)=O | false | CC1C2CCCC2C1(C)C(C)(C)C | c1ncn2c1CC2 | 202.235 | 45.6786 | -0.3526 | 5 | 1 | 23 | 72.19 |
CC1(C)C=CN(O)S(=O)(=O)NN=C1 | CC1(C)C=CN(O)S(=O)(=O)NN=C1 | true | CC1CCC(C)(C)CCCC1(C)C | O=S1(=O)NC=CCC=NN1 | 205.239 | 47.094 | 0.0513 | 4 | 2 | 24 | 82 |
CCC1(C#N)C(C)C(C#N)S1(=O)=O | CCC1(C#N)C(C)C(C#N)S1(=O)=O | true | CCC1C(C)C(CC)(CC)C1(C)C | O=S1(=O)CCC1 | 198.247 | 46.1198 | 0.61546 | 4 | 0 | 23 | 81.72 |
CCOC1OCC2=C1C(Cl)=C(O)N2 | CCOC1OCc2[nH]c(O)c(Cl)c21 | false | CCCC1CCC2CC(C)C(C)C12 | c1cc2c([nH]1)COC2 | 203.625 | 46.6235 | 1.939 | 3 | 2 | 23 | 54.48 |
COC1C(C#N)C2=NSC=C2C1=C | C=C1c2csnc2C(C#N)C1OC | false | CCC1C(C)C2CCCC2C1CC | C=C1CCc2nscc21 | 192.243 | 50.299 | 1.79208 | 4 | 0 | 21 | 45.91 |
OC(C1=CN=CS1)C(O)(C#C)C#N | C#CC(O)(C#N)C(O)c1cncs1 | false | CCC(C)(CC)C(C)C1CCCC1 | c1cscn1 | 194.215 | 46.4696 | 0.06438 | 5 | 2 | 19 | 77.14 |
CCC1=CC=NC2=NNCC2=C1Cl | CCC1=CC=NC2=NNCC2=C1Cl | true | CCC1CCCC2CCCC2C1C | C1=CC=C2CNN=C2N=C1 | 195.653 | 55.1827 | 1.8168 | 3 | 1 | 23 | 36.75 |
CCC(CC(C)O)C(C)S(O)(=O)=O | CCC(CC(C)O)C(C)S(=O)(=O)O | false | CCC(CC(C)C)C(C)C(C)(C)C | 210.295 | 51.0894 | 1.0598 | 3 | 2 | 31 | 74.6 | |
CNCC1(CC#N)NC=CS1(=O)=O | CNCC1(CC#N)NC=CS1(=O)=O | true | CCCC1(CCC)CCCC1(C)C | O=S1(=O)C=CNC1 | 201.251 | 48.0832 | -0.69502 | 5 | 2 | 24 | 81.99 |
CC(=CCC#N)S(=O)(=O)NN=CN | CC(=CCC#N)S(=O)(=O)NN=CN | true | CCCCC(C)C(C)(C)CCCC | 202.239 | 48.7219 | -0.37472 | 4 | 2 | 23 | 108.34 | |
CN1C(=S)NC2CC(C(C)=C2)C1=C | C=C1C2CC(C=C2C)NC(=S)N1C | false | CC1CC2CC(C)C(C2)C(C)C1C | C=C1NC(=S)NC2C=CC1C2 | 194.303 | 58.2887 | 1.6548 | 1 | 1 | 27 | 15.27 |
OC1CC2OC3OC2C(C1)S3(=O)=O | O=S1(=O)C2OC3CC(O)CC1C3O2 | false | CC1CC2CC3CC2C(C1)C3(C)C | O=S1(=O)C2OC3CCCC1C3O2 | 206.219 | 41.4826 | -0.9943 | 5 | 1 | 23 | 72.83 |
CC1(COCCO1)C(=O)NC(N)=S | CC1(C(=O)NC(N)=S)COCCO1 | false | CC(C)CC(C)C1(C)CCCCC1 | C1COCCO1 | 204.251 | 50.1041 | -0.8483 | 4 | 2 | 25 | 73.58 |
CCC(CC)C(C(C)C)S(C)(=O)=O | CCC(CC)C(C(C)C)S(C)(=O)=O | true | CCC(CC)C(C(C)C)C(C)(C)C | 206.351 | 57.5418 | 2.4918 | 2 | 0 | 35 | 34.14 | |
C1CC2=C(C=CO1)C1=NSN=C1O2 | C1=Cc2c(oc3nsnc23)CCO1 | false | C1CCC2CC3CCCC3C2CC1 | C1=Cc2c(oc3nsnc23)CCO1 | 194.215 | 48.371 | 1.8277 | 5 | 0 | 19 | 48.15 |
CC1(CN=C2SC(=O)ON2C1)C=O | CC1(C=O)CN=C2SC(=O)ON2C1 | false | CCC1(C)CCC2CC(C)CC2C1 | O=C1ON2CCCN=C2S1 | 200.219 | 47.251 | 0.6616 | 6 | 0 | 21 | 58.97 |
CC(C=CCN1C=NSC1=O)C#N | CC(C#N)C=CCn1cnsc1=O | false | CCC(C)CCCC1CCCC1C | O=c1[nH]cns1 | 195.247 | 50.291 | 1.02068 | 5 | 0 | 22 | 58.68 |
NS(=O)(=O)C1CCC=C1C#CC#N | N#CC#CC1=CCCC1S(N)(=O)=O | false | CCCCC1CCCC1C(C)(C)C | C1=CCCC1 | 196.231 | 47.6012 | -0.10932 | 3 | 1 | 21 | 83.95 |
CCN1C(CNC(N)=S)C=CC1=N | CCN1C(=N)C=CC1CNC(N)=S | false | CCC1C(C)CCC1CCC(C)C | N=C1C=CCN1 | 198.295 | 57.8228 | 0.05717 | 2 | 3 | 27 | 65.14 |
CC1C2CC1(C)C1=C2C=C(CO)S1 | CC1C2CC1(C)c1sc(CO)cc12 | false | CCC1CC2C3CC(C)(C3C)C2C1 | c1cc2c(s1)C1CC2C1 | 194.299 | 54.1158 | 2.6351 | 2 | 1 | 27 | 20.23 |
NC1=C(SC=C1)C1NC1CC1CO1 | Nc1ccsc1C1NC1CC1CO1 | false | CC1CCCC1C1CC1CC1CC1 | c1csc(C2NC2CC2CO2)c1 | 196.275 | 52.7531 | 1.1321 | 4 | 2 | 25 | 60.49 |
CCN1C(=O)CC11COCS1(=O)=O | CCN1C(=O)CC12COCS2(=O)=O | false | CCC1C(C)CC12CCCC2(C)C | O=C1CC2(COCS2(=O)=O)N1 | 205.235 | 44.4738 | -0.6626 | 4 | 0 | 24 | 63.68 |
CC1=NN=CCCC2=NSC(=O)N12 | CC1=NN=CCCc2nsc(=O)n21 | false | CC1CCCCCC2CCC(C)C12 | O=c1snc2n1C=NN=CCC2 | 196.235 | 51.694 | 0.5033 | 6 | 0 | 21 | 59.61 |
CC1OS(=O)(=O)C(C)OC=CC1N | CC1OS(=O)(=O)C(C)OC=CC1N | true | CC1CCCC(C)C(C)(C)CC1C | O=S1(=O)COC=CCCO1 | 207.251 | 47.1292 | -0.0615 | 5 | 1 | 26 | 78.62 |
NNC(=S)NC12CC3CCC1C2N3 | NNC(=S)NC12CC3CCC1C2N3 | true | CCC(C)CC12CC3CCC1C2C3 | C1CC2C3CC1NC23 | 198.295 | 53.8405 | -0.7829 | 3 | 4 | 27 | 62.11 |
CCC1(C)C2CS(=O)(=O)C3CC3C12 | CCC1(C)C2CS(=O)(=O)C3CC3C21 | false | CCC1(C)C2CC(C)(C)C3CC3C21 | O=S1(=O)CC2CC2C2CC21 | 200.303 | 51.0598 | 1.4656 | 2 | 0 | 29 | 34.14 |
NC(CC=C)C1CC1(O)S(O)(=O)=O | C=CCC(N)C1CC1(O)S(=O)(=O)O | false | CCCC(C)C1CC1(C)C(C)(C)C | C1CC1 | 207.251 | 47.3948 | -0.5139 | 4 | 3 | 26 | 100.62 |
CC(N)C1=NSC2=C1NCC(O)C2 | CC(N)c1nsc2c1NCC(O)C2 | false | CC1CCC2C(CCC2C(C)C)C1 | c1nsc2c1NCCC2 | 199.279 | 52.9169 | 0.4917 | 5 | 3 | 26 | 71.17 |
CCC1(COC1)NC(=S)N(O)C=N | CCC1(NC(=S)N(O)C=N)COC1 | false | CCC(C)C(C)CC1(CC)CCC1 | C1COC1 | 203.267 | 51.9839 | 0.33817 | 4 | 3 | 26 | 68.58 |
NCCNCC=CC1=C(O)C=CS1 | NCCNCC=Cc1sccc1O | false | CCCCCCCC1CCCC1C | c1ccsc1 | 198.291 | 56.9419 | 1.0152 | 4 | 3 | 27 | 58.28 |
CC(=N)N1CS(=O)(=O)CN=C1C#N | CC(=N)N1CS(=O)(=O)CN=C1C#N | true | CCC1CCC(C)(C)CC1C(C)C | O=S1(=O)CN=CNC1 | 200.223 | 46.9415 | -0.44895 | 5 | 1 | 21 | 97.38 |
CC1=CCOC2=C(Cl)C(O)=C(C1)O2 | CC1=CCOc2oc(c(O)c2Cl)C1 | false | CC1CCCC2CC(C1)C(C)C2C | C1=CCc2ccc(o2)OC1 | 200.621 | 48.3388 | 2.5198 | 3 | 1 | 22 | 42.6 |
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