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=NN(C=CC=C)S(=O)(=O)C=C | C=CC=CN(N=CC)S(=O)(=O)C=C | false | CCCCC(CCC)C(C)(C)CC | 200.263 | 54.4588 | 1.4671 | 3 | 0 | 25 | 49.74 | |
OCC1C(O)(C=CCS1(=O)=O)C#C | C#CC1(O)C=CCS(=O)(=O)C1CO | false | CCC1C(C)(C)CCCC1(C)CC | O=S1(=O)CC=CCC1 | 202.231 | 47.5834 | -1.3038 | 4 | 2 | 23 | 74.6 |
CN=C(N1C=CC(Cl)=C1)C(=O)CO | CN=C(C(=O)CO)n1ccc(Cl)c1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cc[nH]c1 | 200.625 | 50.2918 | 0.5793 | 4 | 1 | 22 | 54.59 |
CC12CC1C(C=C)=CN2S(C)(=O)=O | C=CC1=CN(S(C)(=O)=O)C2(C)CC12 | false | CCC1CC(C(C)(C)C)C2(C)CC12 | C1=CC2CC2N1 | 199.275 | 51.4748 | 1.1101 | 2 | 0 | 26 | 37.38 |
COC1(CC1)C(=C)C1=CSC=C1Cl | C=C(c1cscc1Cl)C1(OC)CC1 | false | CCC1(C(C)C2CCCC2C)CC1 | C=C(c1ccsc1)C1CC1 | 214.717 | 57.337 | 3.5937 | 2 | 0 | 24 | 9.23 |
CNC12C(ON=CS1(=O)=O)C2(C)O | CNC12C(ON=CS1(=O)=O)C2(C)O | true | CCC12C(CCCC1(C)C)C2(C)C | O=S1(=O)C=NOC2CC21 | 206.223 | 44.6993 | -1.5764 | 6 | 2 | 23 | 87.99 |
CC#CC(CN)CC1=CC(O)=CS1 | CC#CC(CN)Cc1cc(O)cs1 | false | CCCC(CC)CC1CCC(C)C1 | c1ccsc1 | 195.287 | 55.6822 | 1.5944 | 3 | 2 | 26 | 46.25 |
CNC12C3OC4C3CC(C14)S2(=O)=O | CNC12C3OC4C3CC(C41)S2(=O)=O | false | CCC12C3CC4C3CC(C41)C2(C)C | O=S1(=O)C2CC3C4OC3C1C42 | 201.247 | 44.7565 | -0.8838 | 4 | 1 | 24 | 55.4 |
CC1=CC2=CC(=O)SN2C(C)=C1O | Cc1cc2cc(=O)sn2c(C)c1O | false | CC1CC2CC(C)C(C)C(C)C2C1 | O=c1cc2ccccn2s1 | 195.243 | 52.6828 | 1.68344 | 4 | 1 | 22 | 41.71 |
CS(=O)(=O)C=CCCCCCCO | CS(=O)(=O)C=CCCCCCCO | true | CCCCCCCCCC(C)(C)C | 206.307 | 54.1546 | 1.4875 | 3 | 1 | 31 | 54.37 | |
CCOC1=NS(=O)(=O)C(CN)=C1N | CCOC1=NS(=O)(=O)C(CN)=C1N | true | CCCC1CC(C)(C)C(CC)C1C | O=S1(=O)C=CC=N1 | 205.239 | 48.2486 | -1.1062 | 5 | 2 | 24 | 107.77 |
OC1COC(=C1)S(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)C1=CC(O)CO1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | C1=COCC1 | 200.215 | 46.9346 | -0.2194 | 4 | 1 | 21 | 63.6 |
NC1=C(O)N=C(S1)C1CC(O1)C#N | N#CC1CC(c2nc(O)c(N)s2)O1 | false | CCC1CC(C2CC(C)C(C)C2)C1 | c1csc(C2CCO2)n1 | 197.219 | 46.0352 | 0.78448 | 6 | 2 | 20 | 92.16 |
CC1C2C(N)C2C(N)C2=C1SN=C2 | CC1c2sncc2C(N)C2C(N)C12 | false | CC1C2CCCC2C(C)C2C(C)C12 | c1nsc2c1CC1CC1C2 | 195.291 | 52.4128 | 0.8333 | 4 | 2 | 26 | 64.93 |
OC1=C2C=NC(=CC2=NS1)C1CN1 | Oc1snc2cc(C3CN3)ncc12 | false | CC1CCC2CC(C3CC3)CCC12 | c1nc(C2CN2)cc2nscc12 | 193.231 | 49.8235 | 1.0412 | 5 | 2 | 20 | 67.95 |
NC1=NC(=NC=O)N(S1)C=CC#C | C#CC=Cn1sc(N)nc1=NC=O | false | CCCCC1CC(C)CC1CCC | N=c1ncs[nH]1 | 194.219 | 50.3064 | -0.3122 | 5 | 1 | 19 | 73.27 |
CC1=CS(=O)(=O)N(N)C2CCC2O1 | CC1=CS(=O)(=O)N(N)C2CCC2O1 | true | CC1CC2CCC2C(C)C(C)(C)C1 | O=S1(=O)C=COC2CCC2N1 | 204.251 | 46.5982 | -0.0856 | 4 | 1 | 25 | 72.63 |
CC1=C(O)N2OC=NC(=N)C2=C1Cl | Cc1c(Cl)c2c(=N)ncon2c1O | false | CC1CCCC2C(C)C(C)C(C)C12 | N=c1ncon2cccc12 | 199.597 | 44.7245 | 1.07419 | 5 | 2 | 19 | 74.52 |
C=CC1CC1C=NN1N=CSC1=O | C=CC1CC1C=Nn1ncsc1=O | false | CCC1CC1CCC1CCCC1C | O=c1scnn1N=CC1CC1 | 195.247 | 52.058 | 0.9608 | 5 | 0 | 22 | 47.25 |
S=C1NCC2CC3CCC3C2CN1 | S=C1NCC2CC3CCC3C2CN1 | true | CC1CCC2CC3CCC3C2CC1 | S=C1NCC2CC3CCC3C2CN1 | 196.319 | 56.4144 | 1.1264 | 1 | 2 | 29 | 24.06 |
CC1=C(Cl)C2=C(O1)C(=N)N(O2)C=N | Cc1oc2c(=N)n(C=N)oc2c1Cl | false | CCC1CC2C(C)C(C)CC2C1C | N=c1[nH]oc2ccoc12 | 199.597 | 46.2534 | 1.72376 | 5 | 2 | 19 | 78.91 |
CC=C(C)CS(=O)(=O)N(C)N1CC1 | CC=C(C)CS(=O)(=O)N(C)N1CC1 | true | CCC(C)CC(C)(C)C(C)C1CC1 | C1CN1 | 204.295 | 52.5538 | 0.4448 | 3 | 0 | 29 | 40.39 |
CN(OC1=C(C)OC=C1)C(=S)NN | Cc1occc1ON(C)C(=S)NN | false | CCC(C)C(C)CC1CCCC1C | c1ccoc1 | 201.251 | 51.7571 | 0.56182 | 4 | 2 | 24 | 63.66 |
CC1=C(Cl)C2=C3NCC3=CN2C=N1 | Cc1ncn2cc3c(c2c1Cl)NC3 | false | CC1CCC2CC3CCC3C2C1C | c1cc2c3c(cn2cn1)CN3 | 193.637 | 52.2657 | 2.22162 | 3 | 1 | 21 | 29.33 |
CNC(=S)NC1C(CC#N)C1(C)C | CNC(=S)NC1C(CC#N)C1(C)C | true | CCCC1C(CC(C)CC)C1(C)C | C1CC1 | 197.307 | 56.0824 | 1.01858 | 2 | 2 | 28 | 47.85 |
OC1C2NC2C2OC1C1=NSN=C21 | OC1C2OC(c3nsnc32)C2NC12 | false | CC1C2CC(C3CC13)C1CCCC21 | C1C2OC(c3nsnc32)C2NC12 | 197.219 | 43.1945 | -0.6346 | 6 | 2 | 20 | 77.18 |
CON1CC(C)C2=C(SN=N2)C1=N | CON1CC(C)c2nnsc2C1=N | false | CCC1CC(C)C2CCCC2C1C | N=C1NCCc2nnsc21 | 198.251 | 48.8677 | 0.84397 | 5 | 1 | 23 | 62.1 |
C=C1NS(=O)(=O)C23OC2CC2NC132 | C=C1NS(=O)(=O)C23OC2CC2NC123 | false | CC1CC(C)(C)C23CC2CC2CC123 | C=C1NS(=O)(=O)C23OC2CC2NC123 | 200.219 | 43.0712 | -1.3575 | 4 | 2 | 21 | 80.64 |
CCC(C)(OCS(=O)(=O)C#C)C=C | C#CS(=O)(=O)COC(C)(C=C)CC | false | CCC(C)(C)CCC(C)(CC)CC | 202.275 | 52.5978 | 1.3207 | 3 | 0 | 27 | 43.37 | |
CNCS(=O)(=O)CC1(COC)CC1 | CNCS(=O)(=O)CC1(COC)CC1 | true | CCCC(C)(C)CC1(CCC)CC1 | C1CC1 | 207.295 | 51.2565 | 0.0047 | 4 | 1 | 30 | 55.4 |
CC1=CN(C=NC=NO)C(C)=C1Cl | Cc1cn(C=NC=NO)c(C)c1Cl | false | CCCCCC1CC(C)C(C)C1C | c1cc[nH]c1 | 199.641 | 53.0845 | 2.05224 | 3 | 1 | 23 | 49.88 |
O=S1(=O)CCC(=CCC1C#N)C#N | N#CC1=CCC(C#N)S(=O)(=O)CC1 | false | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)CCC=CCC1 | 196.231 | 46.1178 | 0.53716 | 4 | 0 | 21 | 81.72 |
CCC1(CC)C=CNS(=O)(=O)C1C | CCC1(CC)C=CNS(=O)(=O)C1C | true | CCC1(CC)CCCC(C)(C)C1C | O=S1(=O)CCC=CN1 | 203.307 | 53.6725 | 1.628 | 2 | 1 | 30 | 46.17 |
NS(=O)(=O)C1NC(=O)C=CC11CO1 | NS(=O)(=O)C1NC(=O)C=CC12CO2 | false | CC1CCC2(CC2)C(C(C)(C)C)C1 | O=C1C=CC2(CN1)CO2 | 204.207 | 42.8609 | -1.944 | 4 | 2 | 21 | 101.79 |
COC1CC2(C1)OC(N)=CS2(=O)=O | COC1CC2(C1)OC(N)=CS2(=O)=O | true | CCC1CC2(CC(C)CC2(C)C)C1 | O=S1(=O)C=COC12CCC2 | 205.235 | 45.0372 | -0.3059 | 5 | 1 | 24 | 78.62 |
CCCN1OS(=O)(=O)NCC1=NC | CCCN1OS(=O)(=O)NCC1=NC | true | CCCC1CC(C)(C)CCC1CC | N=C1CNS(=O)(=O)ON1 | 207.255 | 48.3635 | -0.4937 | 4 | 1 | 26 | 71 |
OC1C=C(C2NC12)C1CNS1(=O)=O | O=S1(=O)NCC1C1=CC(O)C2NC12 | false | CC1CC(C2CCC2(C)C)C2CC12 | O=S1(=O)NCC1C1=CCC2NC12 | 202.235 | 45.512 | -2.0707 | 4 | 3 | 23 | 88.34 |
CN(N)C(=O)NS(=O)(=O)C1COC1 | CN(N)C(=O)NS(=O)(=O)C1COC1 | true | CC(C)C(C)CC(C)(C)C1CCC1 | C1COC1 | 209.227 | 44.0089 | -1.7699 | 5 | 2 | 24 | 101.73 |
OC1=C2OCC3CC(C3)N2C(=O)S1 | O=c1sc(O)c2n1C1CC(CO2)C1 | false | CC1CC(C)C2C3CC(CCC12)C3 | O=c1scc2n1C1CC(CO2)C1 | 199.231 | 47.4998 | 0.9589 | 5 | 1 | 22 | 51.46 |
OC12CCC1(NN=CC2)S(O)(=O)=O | O=S(=O)(O)C12CCC1(O)CC=NN2 | false | CC(C)(C)C12CCCCC1(C)CC2 | C1=NNC2CCC2C1 | 206.223 | 44.7081 | -0.9255 | 5 | 3 | 23 | 98.99 |
CC1(O)C(O)CC1(C)OS(C)(=O)=O | CC1(OS(C)(=O)=O)CC(O)C1(C)O | false | CC1CC(C)(CC(C)(C)C)C1(C)C | C1CCC1 | 210.251 | 45.5814 | -0.7631 | 5 | 2 | 27 | 83.83 |
NCC1=NN=C(S1)C=C1CCCO1 | NCc1nnc(C=C2CCCO2)s1 | false | CCC1CCC(CC2CCCC2)C1 | C(=C1CCCO1)c1nncs1 | 197.263 | 50.9634 | 1.1481 | 5 | 1 | 24 | 61.03 |
NCC(CO)C(O)C1=CSC(O)=C1 | NCC(CO)C(O)c1csc(O)c1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1ccsc1 | 203.263 | 50.5738 | 0.0543 | 5 | 4 | 26 | 86.71 |
C=C1CC(C#N)C2=NOS(=O)(=O)C12 | C=C1CC(C#N)C2=NOS(=O)(=O)C12 | true | CCC1CC(C)C2C1CCC2(C)C | C=C1CCC2=NOS(=O)(=O)C12 | 198.203 | 44.0878 | 0.17068 | 5 | 0 | 19 | 79.52 |
O=CC1=CS(=O)(=O)CC(CC1)C#C | C#CC1CCC(C=O)=CS(=O)(=O)C1 | false | CCC1CCC(CC)CC(C)(C)C1 | O=S1(=O)C=CCCCC1 | 198.243 | 49.4908 | 0.5272 | 3 | 0 | 23 | 51.21 |
NC1=C(SC=C1)C(C=NO)=CC#C | C#CC=C(C=NO)c1sccc1N | false | CCCC(CCC)C1CCCC1C | c1ccsc1 | 192.243 | 55.8199 | 1.8069 | 4 | 2 | 21 | 58.61 |
C=C1C2CS(=O)(=O)C1(OCC2)C#N | C=C1C2CCOC1(C#N)S(=O)(=O)C2 | false | CCC12CCCC(CC1(C)C)C2C | C=C1C2CCOC1S(=O)(=O)C2 | 199.231 | 45.3298 | 0.22738 | 4 | 0 | 22 | 67.16 |
CC1=C(SN=C1)C(O)CNC(N)=S | Cc1cnsc1C(O)CNC(N)=S | false | CC(C)CCC(C)C1CCCC1C | c1cnsc1 | 217.319 | 56.5989 | 0.31812 | 4 | 3 | 24 | 71.17 |
N=C1NN2C=C(NCC=C1)SC2=O | N=C1C=CCNc2cn(c(=O)s2)N1 | false | CC1CCCCC2CC(C)C(C1)C2 | N=C1C=CCNc2cn(c(=O)s2)N1 | 196.235 | 53.2961 | 0.41227 | 5 | 3 | 21 | 69.91 |
CN(C1=CC(C)=CS1)C1=NSC=N1 | Cc1csc(N(C)c2ncsn2)c1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1csc(Nc2ncsn2)c1 | 211.315 | 57.028 | 2.67592 | 5 | 0 | 22 | 29.02 |
CC1CS(=O)(=O)C1NNC(=O)C#N | CC1CS(=O)(=O)C1NNC(=O)C#N | true | CCC(C)CCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 203.223 | 43.6302 | -1.47862 | 5 | 2 | 22 | 99.06 |
COCC1CC(=C)C(=N)NS1(=O)=O | C=C1CC(COC)S(=O)(=O)NC1=N | false | CCCC1CC(C)C(C)CC1(C)C | C=C1CCS(=O)(=O)NC1=N | 204.251 | 49.2032 | -0.14203 | 4 | 2 | 25 | 79.25 |
CN1CC(C=N1)C(=O)C1=CSC=C1 | CN1CC(C(=O)c2ccsc2)C=N1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=C(c1ccsc1)C1C=NNC1 | 194.259 | 53.2615 | 1.4782 | 4 | 0 | 23 | 32.67 |
OC12C3C=CC(=C)C1NS(=O)(=O)C23 | C=C1C=CC2C3C2(O)C1NS3(=O)=O | false | CC1CCC2C3C(C)(C)CC1C23C | C=C1C=CC2C3C1NS(=O)(=O)C23 | 199.231 | 46.3513 | -0.8565 | 3 | 2 | 22 | 66.4 |
O=C1CC2CC(C2)OC2=C1N=CS2 | O=C1CC2CC(C2)Oc2scnc21 | false | CC1CC2CC(C2)CC2CCCC12 | O=C1CC2CC(C2)Oc2scnc21 | 195.243 | 48.2015 | 1.8869 | 4 | 0 | 22 | 39.19 |
CCC1=C(SC2=C1N=CN2)C1CN1 | CCc1c(C2CN2)sc2[nH]cnc12 | false | CCC1C2CCCC2CC1C1CC1 | c1nc2cc(C3CN3)sc2[nH]1 | 193.275 | 54.0924 | 1.8311 | 3 | 2 | 24 | 50.62 |
CC(O)C(=C)C1=CC(C)OS1(=O)=O | C=C(C1=CC(C)OS1(=O)=O)C(C)O | false | CC1CC(C(C)C(C)C)C(C)(C)C1 | O=S1(=O)C=CCO1 | 204.247 | 48.3706 | 0.5558 | 4 | 1 | 25 | 63.6 |
CC1(C)C2NC(=S)N(NCCO)C12 | CC1(C)C2NC(=S)N(NCCO)C21 | false | CCCCC1C(C)CC2C1C2(C)C | S=C1NC2CC2N1 | 201.295 | 54.0182 | -0.5496 | 3 | 3 | 28 | 47.53 |
CCCC1(C=O)C(O)CCS1(=O)=O | CCCC1(C=O)C(O)CCS1(=O)=O | true | CCCC1(CC)C(C)CCC1(C)C | O=S1(=O)CCCC1 | 206.263 | 48.1136 | -0.0964 | 4 | 1 | 27 | 71.44 |
COC(C(=C)CC=O)C1=CSC=C1 | C=C(CC=O)C(OC)c1ccsc1 | false | CCCC(C)C(CC)C1CCCC1 | c1ccsc1 | 196.271 | 53.89 | 2.5808 | 3 | 0 | 25 | 26.3 |
CN1OCOC2=CSN=C2CN=C1 | CN1C=NCc2nscc2OCO1 | false | CC1CCCC2CCCC2CCC1 | C1=NCc2nscc2OCON1 | 199.235 | 48.653 | 0.8847 | 6 | 0 | 22 | 46.95 |
CC=C1CCOC2C(C1)NS2(=O)=O | CC=C1CCOC2C(C1)NS2(=O)=O | true | CCC1CCCC2C(C1)CC2(C)C | C=C1CCOC2C(C1)NS2(=O)=O | 203.263 | 48.5745 | 0.3708 | 3 | 1 | 26 | 55.4 |
CN1C(=C)C(C=C(C)C)N(O)C1=S | C=C1C(C=C(C)C)N(O)C(=S)N1C | false | CC(C)CC1C(C)C(C)C(C)C1C | C=C1CNC(=S)N1 | 198.291 | 56.3455 | 1.7564 | 2 | 1 | 27 | 26.71 |
NCC(=C)C1=NS(=O)(=O)C(=C)C=C1 | C=C(CN)C1=NS(=O)(=O)C(=C)C=C1 | false | CCC(C)C1CCC(C)C(C)(C)C1 | C=C1C=CC=NS1(=O)=O | 198.247 | 52.8292 | 0.3556 | 3 | 1 | 23 | 72.52 |
CCN1SC(C=CC)=C(OC)C1=N | CC=Cc1sn(CC)c(=N)c1OC | false | CCCC1CC(CC)C(C)C1CC | N=c1ccs[nH]1 | 198.291 | 55.0977 | 2.09067 | 4 | 1 | 27 | 38.01 |
NC1=C2C=COC(CO)OC2=NS1 | Nc1snc2c1C=COC(CO)O2 | false | CCC1CCCC2C(C)CCC2C1 | C1=Cc2csnc2OCO1 | 200.219 | 48.1472 | 0.4234 | 6 | 2 | 21 | 77.6 |
ClC1=CC(CC#N)=C2C=CNC2=C1 | N#CCc1cc(Cl)cc2[nH]ccc12 | false | CCCC1CC(C)CC2CCCC12 | c1ccc2[nH]ccc2c1 | 190.633 | 52.6257 | 2.88738 | 1 | 1 | 20 | 39.58 |
CNC1C(C)C1OC1=CSC(C)=N1 | CNC1C(C)C1Oc1csc(C)n1 | false | CCC1C(C)C1CC1CCC(C)C1 | c1nc(OC2CC2)cs1 | 198.291 | 53.2787 | 1.43662 | 4 | 1 | 27 | 34.15 |
CC1=COC=C(NS(C)(=O)=O)C=C1 | CC1=COC=C(NS(C)(=O)=O)C=C1 | true | CC1CCCC(CC(C)(C)C)CC1 | C1=CC=COC=C1 | 201.247 | 50.0445 | 0.8672 | 3 | 1 | 24 | 55.4 |
CC1(CS(=O)(=O)NN=C)OC1C=O | C=NNS(=O)(=O)CC1(C)OC1C=O | false | CCCC(C)(C)CC1(C)CC1CC | C1CO1 | 206.223 | 45.8135 | -1.1222 | 5 | 1 | 23 | 88.13 |
CCN=C1C=C(C=C(Cl)C=N1)C#N | CCN=c1cc(C#N)cc(Cl)cn1 | false | CCCC1CCC(C)CC(CC)C1 | N=c1cccccn1 | 193.637 | 50.066 | 1.52728 | 3 | 0 | 21 | 49.04 |
CC(NC1=C2C(=O)CC2=CS1)C#C | C#CC(C)Nc1scc2c1C(=O)C2 | false | CCC(C)CC1CCC2CC(C)C12 | O=C1Cc2cscc21 | 191.255 | 54.2712 | 1.9205 | 3 | 1 | 22 | 29.1 |
CN=C1NC2=C(N1O)C(C)=C(C)S2 | CN=c1[nH]c2sc(C)c(C)c2n1O | false | CCC1CC2CC(C)C(C)C2C1C | N=c1[nH]c2ccsc2[nH]1 | 197.263 | 52.3112 | 1.41554 | 4 | 2 | 24 | 53.31 |
CC(OC1=CC(=NS1)C#C)C(O)=O | C#Cc1cc(OC(C)C(=O)O)sn1 | false | CCC1CCC(CC(C)C(C)C)C1 | c1cnsc1 | 197.215 | 47.7748 | 0.9763 | 4 | 1 | 20 | 59.42 |
CC(OC=C)C1C(N1C)S(N)(=O)=O | C=COC(C)C1C(S(N)(=O)=O)N1C | false | CCCC(C)C1C(C)C1C(C)(C)C | C1CN1 | 206.267 | 49.1902 | -0.5364 | 4 | 1 | 27 | 72.4 |
CC(=O)C(O)=C(O)C1=CSC(=N)N1 | CC(=O)C(O)=C(O)c1csc(=N)[nH]1 | false | CC1CCC(C(C)C(C)C(C)C)C1 | N=c1[nH]ccs1 | 200.219 | 47.383 | 0.92927 | 5 | 4 | 21 | 97.17 |
OC1=CC(Cl)=C2NN(CCN12)C=O | O=CN1CCn2c(O)cc(Cl)c2N1 | false | CCC1CCC2C(C)CC(C)C2C1 | c1cc2n(c1)CCNN2 | 201.613 | 47.4995 | 0.646 | 4 | 2 | 21 | 57.5 |
C=C1CS(=O)(=O)C2CC2C1NC=O | C=C1CS(=O)(=O)C2CC2C1NC=O | true | CCCC1C(C)CC(C)(C)C2CC12 | C=C1CC2CC2S(=O)(=O)C1 | 201.247 | 47.8095 | -0.5259 | 3 | 1 | 24 | 63.24 |
ClC1=COC2=C1SC1=C2NCCN1 | Clc1coc2c3c(sc12)NCCN3 | false | CC1CCC2C1CC1CCCCC12 | c1cc2sc3c(c2o1)NCCN3 | 214.677 | 56.0804 | 2.9851 | 4 | 2 | 20 | 37.2 |
C(C1C=CCC2NC12)C1=NSN=C1 | C1=CC(Cc2cnsn2)C2NC2C1 | false | C1CCC(CC2CCCC3CC23)C1 | C1=CC(Cc2cnsn2)C2NC2C1 | 193.275 | 51.5717 | 0.9971 | 4 | 1 | 24 | 47.72 |
NS(=O)(=O)C(O)CC1=CCCC=C1 | NS(=O)(=O)C(O)CC1=CCCC=C1 | true | CC(CC1CCCCC1)C(C)(C)C | C1=CCCC=C1 | 203.263 | 50.188 | 0.2598 | 3 | 2 | 26 | 80.39 |
NC1C(NS(=O)(=O)C1C#C)C(N)=N | C#CC1C(N)C(C(=N)N)NS1(=O)=O | false | CCC1C(C)C(C(C)C)CC1(C)C | O=S1(=O)CCCN1 | 202.239 | 48.354 | -2.44693 | 4 | 4 | 23 | 122.06 |
CN1N=C(OC2CC2S1(=O)=O)C=O | CN1N=C(C=O)OC2CC2S1(=O)=O | false | CCC1CC2CC2C(C)(C)C(C)C1 | O=S1(=O)NN=COC2CC21 | 204.207 | 43.4598 | -1.0685 | 5 | 0 | 21 | 76.04 |
CN(C)N(C)S(=O)(=O)C1=CNC=N1 | CN(C)N(C)S(=O)(=O)c1c[nH]cn1 | false | CC(C)C(C)C(C)(C)C1CCCC1 | c1c[nH]cn1 | 204.255 | 47.2235 | -0.4932 | 4 | 1 | 25 | 69.3 |
CC1=C2SC(=C1)C#CC=NN1CC21 | Cc1cc2sc1C1CN1N=CC#C2 | false | CC1CC2CCCCC3CC3C1C2 | C1#Cc2ccc(s2)C2CN2N=C1 | 188.255 | 53.873 | 1.76412 | 3 | 0 | 21 | 15.37 |
CC=C(C)CC1=C(C#C)C(Cl)=CO1 | C#Cc1c(Cl)coc1CC(C)=CC | false | CCC(C)CC1CCC(C)C1CC | c1ccoc1 | 194.661 | 54.788 | 3.423 | 1 | 0 | 24 | 13.14 |
CC1N=CN(CCN)C(=S)NC1=C | C=C1NC(=S)N(CCN)C=NC1C | false | CCCC1CCC(C)C(C)CC1C | C=C1CN=CNC(=S)N1 | 198.295 | 58.5881 | 0.0657 | 3 | 2 | 27 | 53.65 |
CS(=O)(=O)C1NC2CN(C2)CC1O | CS(=O)(=O)C1NC2CN(C2)CC1O | true | CC1CC2CC(C2)CC1C(C)(C)C | C1CNC2CN(C1)C2 | 206.267 | 48.0023 | -1.9946 | 5 | 2 | 27 | 69.64 |
CNC1CC2=C1NSC2=NCC#C | C#CCN=c1s[nH]c2c1CC2NC | false | CCCCC1CCC2C(CC)CC12 | N=c1s[nH]c2c1CC2 | 193.275 | 53.4374 | 0.4267 | 3 | 2 | 24 | 40.18 |
CS(=O)(=O)C(=C)C1=C(O)SC(=N)N1 | C=C(c1[nH]c(=N)sc1O)S(C)(=O)=O | false | CC1CC(C)C(C(C)C(C)(C)C)C1 | N=c1[nH]ccs1 | 220.275 | 50.067 | 0.27657 | 5 | 3 | 21 | 94.01 |
CC1C2=NSC(=N)N2CCC1(C)O | CC1c2nsc(=N)n2CCC1(C)O | false | CC1CCC2C1CCC(C)(C)C2C | N=c1snc2n1CCCC2 | 199.279 | 49.6145 | 0.68227 | 5 | 2 | 26 | 61.9 |
CC1NC(=S)NC(=N)C(C)CC1O | CC1CC(O)C(C)NC(=S)NC1=N | false | CC1CC(C)C(C)CC(C)C(C)C1 | N=C1CCCCNC(=S)N1 | 201.295 | 55.8459 | 0.21697 | 3 | 4 | 28 | 68.14 |
CCCCOCC1=NSC(=N)N1C | CCCCOCc1nsc(=N)n1C | false | CCCCCCC1CCC(C)C1C | N=c1[nH]cns1 | 201.295 | 51.5037 | 1.27777 | 5 | 1 | 28 | 50.9 |
CC1N=CN2C(=O)SC=C2C1C#N | CC1N=Cn2c(csc2=O)C1C#N | false | CCC1C(C)CCC2C(C)CCC12 | O=c1scc2n1C=NCC2 | 193.231 | 50.285 | 0.79548 | 5 | 0 | 20 | 58.15 |
CC1=CN=C(C)N2N1C=C(Cl)C2=O | Cc1cnc(C)n2c(=O)c(Cl)cn12 | false | CC1CC2C(C)CCC(C)C2C1C | O=c1ccn2ccncn12 | 197.625 | 49.395 | 1.06424 | 4 | 0 | 21 | 38.78 |
CCS(=O)(=O)CCC(C)CC1CC1 | CCS(=O)(=O)CCC(C)CC1CC1 | true | CCC(C)(C)CCC(C)CC1CC1 | C1CC1 | 204.335 | 55.4498 | 2.2474 | 2 | 0 | 33 | 34.14 |
CCC(C=C)N1CC1C1=CSC=C1 | C=CC(CC)N1CC1c1ccsc1 | false | CCC(CC)C1CC1C1CCCC1 | c1cc(C2CN2)cs1 | 193.315 | 58.042 | 3.0694 | 2 | 0 | 28 | 3.01 |
O=S1(=O)CC(O1)C#CC1=COCC1 | O=S1(=O)CC(C#CC2=COCC2)O1 | false | CC1(C)CC(CCC2CCCC2)C1 | O=S1(=O)CC(C#CC2=COCC2)O1 | 200.215 | 45.0878 | 0.0226 | 4 | 0 | 21 | 52.6 |
CC1OC2CC(O)C1(O)CS2(=O)=O | CC1OC2CC(O)C1(O)CS2(=O)=O | true | CC1CC2CC(C)C1(C)CC2(C)C | O=S1(=O)CC2CCC1OC2 | 208.235 | 43.6954 | -1.3583 | 5 | 2 | 25 | 83.83 |
OC1CCNCCC2=CNC1=C2Cl | OC1CCNCCc2c[nH]c1c2Cl | false | CC1CCCCCC2CCC1C2C | c1[nH]c2cc1CCNCCC2 | 200.669 | 51.9532 | 1.2373 | 2 | 3 | 26 | 48.05 |
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