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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1(CC1C=C)C1=NNC(=N)S1 | C=CC1CC1(OC)c1n[nH]c(=N)s1 | false | CCC1CC1(CC)C1CCC(C)C1 | N=c1[nH]nc(C2CC2)s1 | 197.263 | 49.3104 | 0.99827 | 4 | 2 | 24 | 61.76 |
CC1CC(C)(CN2CCNC2=S)N1 | CC1CC(C)(CN2CCNC2=S)N1 | true | CC1CC(C)(CC2CCCC2C)C1 | S=C1NCCN1CC1CCN1 | 199.323 | 57.7934 | 0.317 | 2 | 2 | 30 | 27.3 |
CC=C1C(C=CS(=O)(=O)N1N)C#C | C#CC1C=CS(=O)(=O)N(N)C1=CC | false | CCC1CCC(C)(C)C(C)C1CC | C=C1CC=CS(=O)(=O)N1 | 198.247 | 50.1662 | 0.1724 | 3 | 1 | 23 | 63.4 |
OCC(=C)NS(=O)(=O)C1=NC=CO1 | C=C(CO)NS(=O)(=O)c1ncco1 | false | CCC(C)CC(C)(C)C1CCCC1 | c1cocn1 | 204.207 | 43.0503 | -0.5411 | 5 | 2 | 21 | 92.43 |
NN=C1SN(O)C(C=CC2CN2)=C1 | NN=c1cc(C=CC2CN2)n(O)s1 | false | CCC1CC(C)C(CCC2CC2)C1 | N=c1cc(C=CC2CN2)[nH]s1 | 198.251 | 50.0686 | -0.4537 | 6 | 3 | 23 | 85.48 |
CCN(CC#N)C(=S)NNCC=C | C=CCNNC(=S)N(CC)CC#N | false | CCCCCC(C)C(CC)CCC | 198.295 | 56.7934 | 0.39698 | 3 | 2 | 27 | 51.09 |
|
COC1=NN(C=C1Cl)C(CO)C#C | C#CC(CO)n1cc(Cl)c(OC)n1 | false | CCC1CC(C(CC)CC)CC1C | c1cn[nH]c1 | 200.625 | 48.7448 | 0.7117 | 4 | 1 | 22 | 47.28 |
O=S1(=O)CCON=C(C=C1)C1CN1 | O=S1(=O)C=CC(C2CN2)=NOCC1 | false | CC1(C)CCCCC(C2CC2)CC1 | O=S1(=O)C=CC(C2CN2)=NOCC1 | 202.235 | 48.1045 | -0.7271 | 5 | 1 | 23 | 77.67 |
CC1=CC2=C(C1)C1=C(O2)SN=C1C | CC1=Cc2oc3snc(C)c3c2C1 | false | CC1CC2CC3CCC(C)C3C2C1 | C1=Cc2oc3sncc3c2C1 | 191.255 | 53.978 | 3.15712 | 3 | 0 | 22 | 26.03 |
OCC(=C)C1=CN2OC=CC2=C1Cl | C=C(CO)c1cn2occc2c1Cl | false | CCC(C)C1CC2CCCC2C1C | c1cc2ccon2c1 | 197.621 | 50.7928 | 2.1912 | 3 | 1 | 21 | 37.78 |
CC1=NCC(OC2CC2)S(=O)(=O)N1 | CC1=NCC(OC2CC2)S(=O)(=O)N1 | true | CC1CCC(CC2CC2)C(C)(C)C1 | O=S1(=O)NC=NCC1OC1CC1 | 204.251 | 47.9265 | -0.1571 | 4 | 1 | 25 | 67.76 |
NNS(=O)(=O)C(C=C)C#CC1CN1 | C=CC(C#CC1CN1)S(=O)(=O)NN | false | CCC(CCC1CC1)C(C)(C)CC | C1CN1 | 201.251 | 49.7946 | -1.6907 | 4 | 3 | 24 | 94.13 |
CC(=N)N1C(=S)NC2=CC(N)C=C12 | CC(=N)n1c(=S)[nH]c2c1=CC(N)C=2 | false | CC1CC2CC(C)C(C(C)C)C2C1 | S=c1[nH]c2c([nH]1)=CCC=2 | 194.263 | 54.5708 | -0.70714 | 4 | 3 | 23 | 70.59 |
CN(CCCC=C)N=C1SNC=C1 | C=CCCCN(C)N=c1cc[nH]s1 | false | CCCCCC(C)CC1CCCC1 | N=c1cc[nH]s1 | 197.307 | 56.2937 | 1.7899 | 3 | 1 | 28 | 31.39 |
CCC1CNN(C1)S(=O)(=O)C1CN1 | CCC1CNN(S(=O)(=O)C2CN2)C1 | false | CCC1CCC(C(C)(C)C2CC2)C1 | O=S(=O)(C1CN1)N1CCCN1 | 205.283 | 49.2002 | -0.9081 | 4 | 2 | 28 | 71.35 |
N=C1CC2=C3OCCN3SC2=NN1 | N=C1CC2=C3OCCN3SC2=NN1 | true | CC1CCC2CC3CCCC3C2C1 | N=C1CC2=C3OCCN3SC2=NN1 | 196.235 | 50.1894 | 0.47607 | 5 | 2 | 21 | 60.71 |
COCC1C(O)CNC(=S)NC1=O | COCC1C(=O)NC(=S)NCC1O | false | CCCC1C(C)CCC(C)CC1C | O=C1CCCNC(=S)N1 | 204.251 | 50.1162 | -1.3858 | 4 | 3 | 25 | 70.59 |
CC1OC(=C)C2(CCCN2)S1(=O)=O | C=C1OC(C)S(=O)(=O)C12CCCN2 | false | CC1CC(C)C2(CCCC2)C1(C)C | C=C1OCS(=O)(=O)C12CCCN2 | 203.263 | 48.5745 | 0.3708 | 4 | 1 | 26 | 55.4 |
ON=C1C=NC=NC(C2CO2)=C1Cl | ON=c1cncnc(C2CO2)c1Cl | false | CCC1CCCCC(C2CC2)C1C | N=c1cncnc(C2CO2)c1 | 199.597 | 43.0845 | 0.4912 | 5 | 1 | 19 | 70.9 |
CC=C1OC2C(=O)OCC1S2(=O)=O | CC=C1OC2C(=O)OCC1S2(=O)=O | true | CCC1CC2C(C)CCC1C2(C)C | C=C1OC2C(=O)OCC1S2(=O)=O | 204.203 | 42.2968 | -0.4133 | 5 | 0 | 21 | 69.67 |
CCC1=C(C)CNC(=O)NC(=S)N1 | CCC1=C(C)CNC(=O)NC(=S)N1 | true | CCC1CC(C)CC(C)CCC1C | O=C1NCC=CNC(=S)N1 | 199.279 | 55.2591 | 0.8577 | 2 | 3 | 26 | 53.16 |
CN(C1CCC1(N)CC#C)C(N)=S | C#CCC1(N)CCC1N(C)C(N)=S | false | CCCC1(C)CCC1C(C)C(C)C | C1CCC1 | 197.307 | 57.9388 | 0.045 | 2 | 2 | 28 | 55.28 |
CC1=C2C(C=C(C)C(N)=C2N)=NS1 | Cc1cc2nsc(C)c2c(N)c1N | false | CC1CC2CCC(C)C2C(C)C1C | c1ccc2nscc2c1 | 193.275 | 57.9188 | 2.07754 | 4 | 2 | 24 | 64.93 |
CCCC#CC(=C)C=CS(N)(=O)=O | C=C(C#CCCC)C=CS(N)(=O)=O | false | CCCCCC(C)CCC(C)(C)C | 199.275 | 54.0712 | 1.1483 | 2 | 1 | 26 | 60.16 |
|
CC1C2C3CC4(CNC(=S)N24)C1N3 | CC1C2C3CC4(CNC(=S)N24)C1N3 | true | CC1CCC23CC4CC2C(C)C4C13 | S=C1NCC23CC4NC2CC4N13 | 195.291 | 53.4514 | -0.3223 | 2 | 2 | 26 | 27.3 |
OC1=C2OC=NN=CC#CC1=NS2 | Oc1c2nsc1OC=NN=CC#C2 | false | CC1C2CCCCCCCC1CC2 | C1#Cc2cc(sn2)OC=NN=C1 | 193.187 | 48.2688 | 0.6067 | 6 | 1 | 16 | 67.07 |
CN1N=CC2CC3=C(SC(N)=C3)C12 | CN1N=CC2Cc3cc(N)sc3C21 | false | CC1CC2CC3CCC(C)C3C2C1 | C1=NNC2c3sccc3CC12 | 193.275 | 54.9214 | 1.4749 | 4 | 1 | 24 | 41.62 |
C=C1C2NC2C2CC1S(=O)(=O)C2=O | C=C1C2NC2C2CC1S(=O)(=O)C2=O | true | CC1C2CC2C2CC1C(C)(C)C2C | C=C1C2NC2C2CC1S(=O)(=O)C2=O | 199.231 | 45.6735 | -0.7735 | 4 | 1 | 22 | 73.15 |
CC=CCC(CS(O)(=O)=O)ON=C | C=NOC(CC=CC)CS(=O)(=O)O | false | CCCCC(CCC)CC(C)(C)C | 207.251 | 50.2686 | 0.8412 | 4 | 1 | 26 | 75.96 |
|
CC1C2=C(N=CS2)C(=C)NC1=NO | C=C1NC(=NO)C(C)c2scnc21 | false | CCC1CC(C)C2CCCC2C1C | C=C1NC(=N)Cc2scnc21 | 195.247 | 51.9202 | 1.6082 | 4 | 2 | 22 | 57.51 |
CS(=O)(=O)C=CCOC=CCCO | CS(=O)(=O)C=CCOC=CCCO | true | CCCCCCCCCC(C)(C)C | 206.263 | 50.7786 | 0.4574 | 4 | 1 | 27 | 63.6 |
|
CC1=CSC(CC#N)=C1C(=O)C#N | Cc1csc(CC#N)c1C(=O)C#N | false | CCCC1CCC(C)C1C(C)CC | c1ccsc1 | 190.227 | 48.3165 | 1.82888 | 4 | 0 | 19 | 64.65 |
CC1CS(=O)(=O)C#CCCOCO1 | CC1CS(=O)(=O)C#CCCOCO1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)C#CCCOCOCC1 | 204.247 | 47.5458 | 0.145 | 4 | 0 | 25 | 52.6 |
OC1C2=CSN=C2CC1(C=O)C=O | O=CC1(C=O)Cc2nscc2C1O | false | CCC1(CC)CC2CCCC2C1C | c1snc2c1CCC2 | 197.215 | 45.3388 | 0.1168 | 5 | 1 | 20 | 67.26 |
CCON1C=NCC2=NSC(C)=C12 | CCON1C=NCc2nsc(C)c21 | false | CCCC1CCCC2CCC(C)C12 | C1=NCc2nscc2N1 | 197.263 | 53.152 | 1.75132 | 5 | 0 | 24 | 37.72 |
CC1(CNC(=O)C1)S(=O)(=O)C=CN | CC1(S(=O)(=O)C=CN)CNC(=O)C1 | false | CCCC(C)(C)C1(C)CCC(C)C1 | O=C1CCCN1 | 204.251 | 48.2789 | -0.8903 | 4 | 2 | 25 | 89.26 |
CC1=NC(=CS1)C1=NC(CN)=NO1 | Cc1nc(-c2nc(CN)no2)cs1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1noc(-c2cscn2)n1 | 196.235 | 48.0344 | 0.96022 | 6 | 1 | 21 | 77.83 |
CC(O)C1=CCC2=C(SC=C2)C1O | CC(O)C1=CCc2ccsc2C1O | false | CC(C)C1CCC2CCCC2C1C | C1=CCc2sccc2C1 | 196.271 | 52.7466 | 1.6448 | 3 | 2 | 25 | 40.46 |
O=S1(=O)C=CC2C1NN=C2C1CO1 | O=S1(=O)C=CC2C(C3CO3)=NNC21 | false | CC1(C)CCC2C(C3CC3)CCC21 | O=S1(=O)C=CC2C(C3CO3)=NNC21 | 200.219 | 45.6485 | -0.7712 | 5 | 1 | 21 | 71.06 |
NC1CC2CC2C11C=COS1(=O)=O | NC1CC2CC2C12C=COS2(=O)=O | false | CC1CC2CC2C12CCCC2(C)C | O=S1(=O)OC=CC12CCC1CC12 | 201.247 | 46.0652 | -0.034 | 4 | 1 | 24 | 69.39 |
CC=C1C=CC23CN2C(=S)NC13C | CC=C1C=CC23CN2C(=S)NC13C | true | CCC1CCC23CC2C(C)CC13C | C=C1C=CC23CN2C(=S)NC13 | 192.287 | 56.4727 | 1.2037 | 1 | 1 | 25 | 15.04 |
CCC1C(C)C1N1SC(=O)N=C1N | CCC1C(C)C1n1sc(=O)nc1N | false | CCC1C(C)C1C1CC(C)CC1C | O=c1ncn(C2CC2)s1 | 199.279 | 52.7684 | 1.104 | 5 | 1 | 26 | 60.91 |
CCN(NC1=C(C)C(=O)SN1)C=N | CCN(C=N)Nc1[nH]sc(=O)c1C | false | CCC(CC)CC1CCC(C)C1C | O=c1cc[nH]s1 | 200.267 | 54.4631 | 1.00069 | 4 | 3 | 25 | 71.98 |
CNC12C(NCS1(=O)=O)C=CC2=O | CNC12C(=O)C=CC1NCS2(=O)=O | false | CCC12C(C)CCC1CCC2(C)C | O=C1C=CC2NCS(=O)(=O)C12 | 202.235 | 46.6482 | -1.6149 | 5 | 2 | 23 | 75.27 |
NCC#CC(O)C(O)C1=NSC=C1 | NCC#CC(O)C(O)c1ccsn1 | false | CCCCC(C)C(C)C1CCCC1 | c1cnsc1 | 198.247 | 49.911 | -0.5005 | 5 | 3 | 23 | 79.37 |
CC1=CC2=C(CCOC=C1)C=CS2 | CC1=Cc2sccc2CCOC=C1 | false | CC1CCCCCC2CCCC2C1 | C1=COCCc2ccsc2C=C1 | 192.283 | 56.766 | 3.2378 | 2 | 0 | 25 | 9.23 |
COC(C)C1=C2C(O)C(O)C2=NS1 | COC(C)c1snc2c1C(O)C2O | false | CCC(C)C1CCC2C(C)C(C)C12 | c1snc2c1CC2 | 201.247 | 47.4576 | 0.9309 | 5 | 2 | 24 | 62.58 |
O=S1(=O)NCC2OCCN3CCC123 | O=S1(=O)NCC2OCCN3CCC231 | false | CC1(C)CCC2CCCC3CCC231 | O=S1(=O)NCC2OCCN3CCC231 | 204.251 | 45.5835 | -1.2798 | 4 | 1 | 25 | 58.64 |
CC1CC23CC2C2=C(N=NS2)C3=C1 | CC1C=C2c3nnsc3C3CC23C1 | false | CC1CC2C3CCCC3C3CC23C1 | C1=C2c3nnsc3C3CC23CC1 | 190.271 | 51.458 | 2.4486 | 3 | 0 | 23 | 25.78 |
CN1NC(=N)CC(CCO)NC1=S | CN1NC(=N)CC(CCO)NC1=S | true | CCCC1CC(C)CC(C)C(C)C1 | N=C1CCNC(=S)NN1 | 202.283 | 54.4669 | -0.57073 | 3 | 4 | 27 | 71.38 |
NCCC1=CSC(=C1)N1CCC1=O | NCCc1csc(N2CCC2=O)c1 | false | CCCC1CCC(C2CCC2C)C1 | O=C1CCN1c1cccs1 | 196.275 | 54.0474 | 0.986 | 3 | 1 | 25 | 46.33 |
NC1COC1CCC=CNC(N)=S | NC(=S)NC=CCCC1OCC1N | false | CC(C)CCCCCC1CCC1C | C1COC1 | 201.295 | 56.0105 | -0.1604 | 3 | 3 | 28 | 73.3 |
ON1C2C(CC(=N)NC1=S)C2C#C | C#CC1C2CC(=N)NC(=S)N(O)C12 | false | CCC1C2CC(C)CC(C)C(C)C12 | N=C1CC2CC2NC(=S)N1 | 195.247 | 51.3039 | 0.18087 | 3 | 3 | 22 | 59.35 |
CCCC1=NC2=C(OC(CO)O2)S1 | CCCc1nc2c(s1)OC(CO)O2 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2c(s1)OCO2 | 201.247 | 48.2388 | 1.1852 | 5 | 1 | 24 | 51.58 |
NC1CC1(N)C#CC1=NSC(=O)S1 | NC1CC1(N)C#Cc1nsc(=O)s1 | false | CC1CCC(CCC2(C)CC2C)C1 | O=c1snc(C#CC2CC2)s1 | 213.287 | 52.6498 | -0.6552 | 6 | 2 | 20 | 82 |
CC=C(CO)CN1NSC(=O)C1=O | CC=C(CO)Cn1[nH]sc(=O)c1=O | false | CCC(CC)CC1CCC(C)C1C | O=c1[nH][nH]sc1=O | 202.235 | 50.0425 | -0.4633 | 5 | 2 | 23 | 75.09 |
CC1CC2C(=C)C=CC2=CS1(=O)=O | C=C1C=CC2=CS(=O)(=O)C(C)CC12 | false | CC1CCC2CC(C)(C)C(C)CC12 | C=C1C=CC2=CS(=O)(=O)CCC12 | 196.271 | 52.8518 | 1.8195 | 2 | 0 | 25 | 34.14 |
O=S1(=O)CC2C3C2C2(CC2)CN3C1 | O=S1(=O)CC2C3C2C2(CC2)CN3C1 | true | CC1(C)CC2CC3(CC3)C3C(C1)C23 | O=S1(=O)CC2C3C2C2(CC2)CN3C1 | 199.275 | 47.7948 | 0.0827 | 3 | 0 | 26 | 37.38 |
C=NN1C(=C)CC2=C(N=CS2)C1=N | C=NN1C(=C)Cc2scnc2C1=N | false | CCC1C(C)CC2CCCC2C1C | C=C1Cc2scnc2C(=N)N1 | 192.247 | 53.1747 | 1.45587 | 4 | 1 | 21 | 52.34 |
CC1=CSC=C1OCC1NC1CO | Cc1cscc1OCC1NC1CO | false | CCC1CC1CCC1CCCC1C | c1cc(OCC2CN2)cs1 | 199.275 | 52.3485 | 0.76802 | 4 | 2 | 26 | 51.4 |
CNC1=NC2=C(CON=CN2C)S1 | CNc1nc2c(s1)CON=CN2C | false | CCC1CC2CCCCC(C)C2C1 | C1=NOCc2scnc2N1 | 198.251 | 53.3447 | 1.0945 | 6 | 1 | 23 | 49.75 |
CS(=O)(=O)N1CC2CC2C=C1C=O | CS(=O)(=O)N1CC2CC2C=C1C=O | true | CCC1CC2CC2CC1C(C)(C)C | C1=CC2CC2CN1 | 201.247 | 47.2938 | -0.0195 | 3 | 0 | 24 | 54.45 |
CC(=C)N1C2=C(OCC1=O)SC=C2 | C=C(C)N1C(=O)COc2sccc21 | false | CC(C)C1C(C)CCC2CCCC21 | O=C1COc2sccc2N1 | 195.243 | 52.114 | 2.0071 | 3 | 0 | 22 | 29.54 |
CC1=C2N(OC3CCC23N)C(=N)S1 | Cc1sc(=N)n2c1C1(N)CCC1O2 | false | CC1CC(C)C2C1CC1CCC12C | N=c1scc2n1OC1CCC21 | 197.263 | 48.3681 | 0.09609 | 5 | 2 | 24 | 64.03 |
C=CC1C(=O)C2(CO2)CNS1(=O)=O | C=CC1C(=O)C2(CNS1(=O)=O)CO2 | false | CCC1C(C)C2(CCC1(C)C)CC2 | O=C1CS(=O)(=O)NCC12CO2 | 203.219 | 44.5975 | -1.1879 | 4 | 1 | 22 | 75.77 |
CN1OC2CC(C2)(N=C1)S(C)(=O)=O | CN1C=NC2(S(C)(=O)=O)CC(C2)O1 | false | CC1CCC2(C(C)(C)C)CC(C1)C2 | C1=NC2CC(C2)ON1 | 204.251 | 47.9368 | -0.205 | 5 | 0 | 25 | 58.97 |
CC=C(CN)C12CC1N(O)C(=S)N2 | CC=C(CN)C12CC1N(O)C(=S)N2 | true | CCC(CC)C12CC(C)C(C)C1C2 | S=C1NC2CC2N1 | 199.279 | 53.3066 | -0.0182 | 3 | 3 | 26 | 61.52 |
OC1=CC=C(S1)C1CC=NN=CC1 | Oc1ccc(C2CC=NN=CC2)s1 | false | CC1CCC(C2CCCCCC2)C1 | C1=NN=CCC(c2cccs2)C1 | 194.259 | 54.9428 | 2.3877 | 4 | 1 | 23 | 44.95 |
OC1=CN2C(CC=O)CNC2=C1Cl | O=CCC1CNc2c(Cl)c(O)cn21 | false | CCCC1CCC2C(C)C(C)CC12 | c1cc2n(c1)CCN2 | 200.625 | 49.3145 | 1.4027 | 4 | 2 | 22 | 54.26 |
CN(C(=S)NCC(C)=C)S(N)(=O)=O | C=C(C)CNC(=S)N(C)S(N)(=O)=O | false | CC(C)CCC(C)C(C)C(C)(C)C | 223.323 | 56.2849 | -0.4277 | 3 | 2 | 26 | 75.43 |
|
CCCN=C1SC=C2C(CC)CN12 | CCCN=c1scc2n1CC2CC | false | CCCCC1CCC2C(CC)CC12 | N=c1scc2n1CC2 | 196.319 | 56.062 | 2.3675 | 3 | 0 | 29 | 17.29 |
COC1=CC2CC1(C)S(=O)(=O)CC2 | COC1=CC2CCS(=O)(=O)C1(C)C2 | false | CCC1CC2CCC(C)(C)C1(C)C2 | O=S1(=O)CCC2C=CC1C2 | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 43.37 |
NC1=C(OC2=C1ON=C2)S(N)(=O)=O | Nc1c(S(N)(=O)=O)oc2cnoc12 | false | CC1C2CCCC2CC1C(C)(C)C | c1cc2oncc2o1 | 203.179 | 42.0606 | -0.3496 | 6 | 2 | 18 | 125.35 |
CCC(CONC(=S)N1CC1)NC | CCC(CONC(=S)N1CC1)NC | true | CCC(CC)CCCC(C)C1CC1 | C1CN1 | 203.311 | 56.3974 | 0.1061 | 3 | 2 | 30 | 36.3 |
CNC1=NC=CC(Cl)=C1C=CCO | CNc1nccc(Cl)c1C=CCO | false | CCCCC1C(C)CCCC1CC | c1ccncc1 | 198.653 | 54.9135 | 1.7822 | 3 | 2 | 24 | 45.15 |
CC(N)C(CON=C)CS(N)(=O)=O | C=NOCC(CS(N)(=O)=O)C(C)N | false | CCCCC(CC(C)(C)C)C(C)C | 209.271 | 50.6146 | -1.1295 | 5 | 2 | 28 | 107.77 |
|
CCC1CN1C(=O)C=CNC(N)=S | CCC1CN1C(=O)C=CNC(N)=S | true | CCC1CC1C(C)CCCC(C)C | C1CN1 | 199.279 | 54.8531 | -0.0459 | 2 | 2 | 26 | 58.13 |
CC1=NC2=C(S1)N1CC(CO)C2C1 | Cc1nc2c(s1)N1CC(CO)C2C1 | false | CCC1CC2CC1C1CC(C)CC21 | c1nc2c(s1)N1CCC2C1 | 196.275 | 52.3808 | 0.97722 | 4 | 1 | 25 | 36.36 |
CN(C)C(=S)NCC#CC1CCO1 | CN(C)C(=S)NCC#CC1CCO1 | true | CC(C)C(C)CCCCC1CCC1 | C1COC1 | 198.291 | 56.4207 | 0.2148 | 2 | 1 | 27 | 24.5 |
CCC=CS(=O)(=O)C1=CC(=N)N=C1 | CCC=CS(=O)(=O)C1=CC(=N)N=C1 | true | CCCCC(C)(C)C1CCC(C)C1 | N=C1C=CC=N1 | 198.247 | 52.6525 | 1.27047 | 3 | 1 | 23 | 70.35 |
CC1CC(=CN1)S(=O)(=O)NN=CN | CC1CC(S(=O)(=O)NN=CN)=CN1 | false | CCCCC(C)(C)C1CCC(C)C1 | C1=CNCC1 | 204.255 | 50.0326 | -0.969 | 4 | 3 | 25 | 96.58 |
CC1=NSN=C1C1OC2CC1C=C2 | Cc1nsnc1C1OC2C=CC1C2 | false | CC1CCCC1C1CC2CCC1C2 | C1=CC2CC1OC2c1cnsn1 | 194.259 | 49.507 | 1.86252 | 4 | 0 | 23 | 35.01 |
CS(=O)(=O)C1OCC1(C#N)C1CO1 | CS(=O)(=O)C1OCC1(C#N)C1CO1 | true | CCC1(C2CC2)CCC1C(C)(C)C | C1OCC1C1CO1 | 203.219 | 42.3698 | -0.70392 | 5 | 0 | 22 | 79.69 |
CC1=C(OCCC2CN12)S(C)(=O)=O | CC1=C(S(C)(=O)=O)OCCC2CN12 | false | CC1C2CC2CCCC1C(C)(C)C | C1=CN2CC2CCO1 | 203.263 | 48.6068 | 0.3245 | 4 | 0 | 26 | 46.38 |
CCCC1(CN(C1)C(=S)NO)C=C | C=CC1(CCC)CN(C(=S)NO)C1 | false | CCCC1(CC)CC(C(C)CC)C1 | C1CNC1 | 200.307 | 56.6312 | 1.5382 | 2 | 2 | 29 | 35.5 |
CN(C1CC1)N1SC=C(C)C1=NN | Cc1csn(N(C)C2CC2)c1=NN | false | CCC1C(C)CCC1C(C)C1CC1 | N=c1ccsn1NC1CC1 | 198.295 | 53.9594 | 0.36262 | 5 | 1 | 27 | 46.55 |
ON(C(=S)NN=C)C(C=C)=CC=O | C=CC(=CC=O)N(O)C(=S)NN=C | false | CCCC(C)C(C)C(CC)CCC | 199.235 | 53.2522 | 0.4365 | 4 | 2 | 22 | 64.93 |
|
OC1=CC2=C(S1)C(C=O)C(C=C)=C2 | C=CC1=Cc2cc(O)sc2C1C=O | false | CCC1CC2CC(C)CC2C1CC | C1=Cc2ccsc2C1 | 192.239 | 52.9628 | 2.3192 | 3 | 1 | 21 | 37.3 |
CC(=C)C#CC(=C)C1=NSC(=O)O1 | C=C(C)C#CC(=C)c1nsc(=O)o1 | false | CC(C)CCC(C)C1CCC(C)C1 | O=c1ocns1 | 193.227 | 52.274 | 1.689 | 4 | 0 | 20 | 43.1 |
CC1CC=CC2COS(=O)(=O)C1O2 | CC1CC=CC2COS(=O)(=O)C1O2 | true | CC1CCCC2CCC(C)(C)C1C2 | O=S1(=O)OCC2C=CCCC1O2 | 204.247 | 46.4538 | 0.6537 | 4 | 0 | 25 | 52.6 |
N#CC1=CCNCC2=CN=C(O1)S2 | N#CC1=CCNCc2cnc(s2)O1 | false | CCC1CCCCC2CCC(C1)C2 | C1=COc2ncc(s2)CNC1 | 193.231 | 48.1447 | 1.03258 | 5 | 1 | 20 | 57.94 |
CC1C(C#N)C2(C)CC2(O)S1(=O)=O | CC1C(C#N)C2(C)CC2(O)S1(=O)=O | true | CCC1C(C)C(C)(C)C2(C)CC12C | O=S1(=O)CCC2CC21 | 201.247 | 45.1586 | 0.04168 | 4 | 1 | 24 | 78.16 |
OC1=CC(=CS1)C(=C)C1NC1C#C | C#CC1NC1C(=C)c1csc(O)c1 | false | CCC1CC1C(C)C1CCC(C)C1 | C=C(c1ccsc1)C1CN1 | 191.255 | 54.5625 | 1.4405 | 3 | 2 | 22 | 42.17 |
C=CC1=CC2=C(S1)C=CC1NC1C2 | C=Cc1cc2c(s1)C=CC1NC1C2 | false | CCC1CC2CCC3CC3CC2C1 | C1=CC2NC2Cc2ccsc21 | 189.283 | 57.8597 | 2.3008 | 2 | 1 | 24 | 21.94 |
OCCNC(CCO)C1=CSC=C1 | OCCNC(CCO)c1ccsc1 | false | CCCCC(CCC)C1CCCC1 | c1ccsc1 | 201.291 | 53.8513 | 0.7535 | 4 | 3 | 28 | 52.49 |
CC1(C)CC11CN=C2NC(=S)NC12 | CC1(C)CC12CN=C1NC(=S)NC12 | false | CC1CC2CCC3(CC3(C)C)C2C1 | S=C1NC2=NCC3(CC3)C2N1 | 195.291 | 55.7904 | 0.6611 | 2 | 2 | 26 | 36.42 |
CON1C(SC=C1C1(O)CC1)=NO | COn1c(C2(O)CC2)csc1=NO | false | CCC1CCC(C2(C)CC2)C1CC | N=c1[nH]c(C2CC2)cs1 | 202.235 | 45.2933 | -0.1207 | 6 | 2 | 23 | 66.98 |
CNC(=S)NC1=COS(=O)(=O)CC1 | CNC(=S)NC1=COS(=O)(=O)CC1 | true | CCC(C)CC1CCC(C)(C)CC1 | O=S1(=O)CCC=CO1 | 222.291 | 52.3652 | -0.3282 | 4 | 2 | 23 | 67.43 |
CC1(C)CC(CC1O)C1=CC=CS1 | CC1(C)CC(c2cccs2)CC1O | false | CC1CC(C2CCCC2)CC1(C)C | c1csc(C2CCCC2)c1 | 196.315 | 56.0818 | 3.0126 | 2 | 1 | 29 | 20.23 |
CC=C1CNN2C1(CS2(=O)=O)C#C | C#CC12CS(=O)(=O)N1NCC2=CC | false | CCC1CCC2C(C)(C)CC12CC | C=C1CNN2C1CS2(=O)=O | 198.247 | 48.9495 | -0.5317 | 3 | 1 | 23 | 49.41 |
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