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(CN(C1)S(N)(=O)=O)C=NN=C | C=NN=CC1(C)CN(S(N)(=O)=O)C1 | false | CCCCC1(C)CC(C(C)(C)C)C1 | C1CNC1 | 204.255 | 50.8282 | -0.8018 | 4 | 1 | 25 | 88.12 |
OCC1=NOC2=C1C1NC2S1(=O)=O | O=S1(=O)C2NC1c1c(CO)noc12 | false | CCC1CCC2C1C1CC2C1(C)C | O=S1(=O)C2NC1c1oncc12 | 202.191 | 39.9633 | -0.8043 | 6 | 2 | 19 | 92.43 |
CC12CC(=O)N1C1=CSC=C1OC2 | CC12COc3cscc3N1C(=O)C2 | false | CC1CC2(C)CCC3CCCC3C12 | O=C1CC2COc3cscc3N12 | 195.243 | 50.322 | 1.6359 | 3 | 0 | 22 | 29.54 |
O=S1(=O)CC2C=CC3C(CCO1)N23 | O=S1(=O)CC2C=CC3C(CCO1)N23 | true | CC1(C)CCCC2C3CCC(C1)C23 | O=S1(=O)CC2C=CC3C(CCO1)N23 | 201.247 | 46.6988 | -0.2723 | 4 | 0 | 24 | 46.38 |
CCC1(C)NC2=C(SC=C2)C2NC12 | CCC1(C)Nc2ccsc2C2NC21 | false | CCC1(C)CC2CCCC2C2CC21 | c1cc2c(s1)C1NC1CN2 | 194.303 | 56.3024 | 2.3552 | 3 | 2 | 27 | 33.97 |
CC(O)(CCN)C1=NC(O)=C(O)S1 | CC(O)(CCN)c1nc(O)c(O)s1 | false | CCCC(C)(C)C1CC(C)C(C)C1 | c1cscn1 | 204.251 | 48.6858 | 0.1106 | 6 | 4 | 25 | 99.6 |
COC=C1C(O)C2CC(C2)S1(=O)=O | COC=C1C(O)C2CC(C2)S1(=O)=O | true | CCCC1C(C)C2CC(C2)C1(C)C | C=C1CC2CC(C2)S1(=O)=O | 204.247 | 46.5306 | 0.0421 | 4 | 1 | 25 | 63.6 |
O=C1SN2NC3CC3(C3CO3)C2=N1 | O=c1nc2n(s1)NC1CC21C1CO1 | false | CC1CC2CC3CC3(C3CC3)C2C1 | O=c1nc2n(s1)NC1CC21C1CO1 | 197.219 | 45.5577 | -0.7292 | 6 | 1 | 20 | 59.45 |
CCC(C1CC1CC)N(O)C(N)=S | CCC1CC1C(CC)N(O)C(N)=S | false | CCC1CC1C(CC)C(C)C(C)C | C1CC1 | 202.323 | 56.3779 | 1.7459 | 2 | 2 | 31 | 49.49 |
O=S1(=O)ON=CC11CC=NN=CC1 | O=S1(=O)ON=CC12CC=NN=CC2 | false | CC1(C)CCCC12CCCCCC2 | O=S1(=O)ON=CC12CC=NN=CC2 | 201.207 | 47.4458 | -0.0786 | 6 | 0 | 20 | 80.45 |
CC1(O)C(CC=C)N2C1=CSC2=O | C=CCC1n2c(csc2=O)C1(C)O | false | CCCC1C2C(C)CCC2C1(C)C | O=c1scc2n1CC2 | 197.259 | 52.0008 | 1.2481 | 4 | 1 | 24 | 42.23 |
ClC1=C(NC2=C1CC1OC21)N1CC1 | Clc1c(N2CC2)[nH]c2c1CC1OC21 | false | CC1C(C2CC2)CC2C3CC3CC12 | c1c(N2CC2)[nH]c2c1CC1OC21 | 196.637 | 49.3337 | 1.4841 | 2 | 1 | 22 | 31.33 |
CC=CC1=CC(C#C)C2=NSN=C12 | C#CC1C=C(C=CC)c2nsnc21 | false | CCCC1CC(CC)C2CCCC12 | C1=Cc2nsnc2C1 | 188.255 | 54.274 | 2.228 | 3 | 0 | 21 | 25.78 |
CC1=C(C#N)C2=C(S1)C1OC2C1O | Cc1sc2c(c1C#N)C1OC2C1O | false | CCC1C(C)CC2C3CC(C3C)C12 | c1cc2c(s1)C1CC2O1 | 193.227 | 46.3448 | 1.4151 | 4 | 1 | 20 | 53.25 |
CC(O)(CCC#CC#N)S(O)(=O)=O | CC(O)(CCC#CC#N)S(=O)(=O)O | false | CCCCCCC(C)(C)C(C)(C)C | 203.219 | 44.7954 | -0.11012 | 4 | 2 | 22 | 98.39 | |
CC1NC2CNC1(C)C1=C2SN=N1 | CC1NC2CNC1(C)c1nnsc12 | false | CC1CC2CCC1(C)C1CCCC21 | C1NC2CNC1c1nnsc12 | 196.279 | 50.6024 | 0.3893 | 5 | 2 | 25 | 49.84 |
COCC1=CSC(C=C(C)C#N)=N1 | COCc1csc(C=C(C)C#N)n1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 194.259 | 52.091 | 2.21638 | 4 | 0 | 23 | 45.91 |
CC1COC(O1)C1=CC(O)=C(C)S1 | Cc1sc(C2OCC(C)O2)cc1O | false | CC1CCC(C2CC(C)C(C)C2)C1 | c1csc(C2OCCO2)c1 | 200.259 | 49.9608 | 2.19602 | 4 | 1 | 25 | 38.69 |
CCC(O)C#CC1=NC(=O)SN1C | CCC(O)C#Cc1nc(=O)sn1C | false | CCC(C)CCC1CC(C)CC1C | O=c1nc[nH]s1 | 198.247 | 50.5308 | -0.0358 | 5 | 1 | 23 | 55.12 |
CCC1NCC11CC2=CSN=C2C1 | CCC1NCC12Cc1csnc1C2 | false | CCC1CCC12CC1CCCC1C2 | c1snc2c1CC1(CNC1)C2 | 194.303 | 54.0367 | 1.6099 | 3 | 1 | 27 | 24.92 |
CCC1(N)C2(CCC2)ONS1(=O)=O | CCC1(N)C2(CCC2)ONS1(=O)=O | true | CCC1(C)C(C)(C)CCC12CCC2 | O=S1(=O)CC2(CCC2)ON1 | 206.267 | 46.9319 | -0.1613 | 4 | 2 | 27 | 81.42 |
CCCC1=CC(Cl)=CC(O)=C1CO | CCCc1cc(Cl)cc(O)c1CO | false | CCCC1CC(C)CC(C)C1CC | c1ccccc1 | 200.665 | 53.0346 | 2.4904 | 2 | 2 | 26 | 40.46 |
CCC#CC(CC)=CC1=NN=CS1 | CCC#CC(=Cc1nncs1)CC | false | CCCCC(CC)CC1CCCC1 | c1nncs1 | 192.287 | 56.244 | 2.7449 | 3 | 0 | 25 | 25.78 |
O=CC1CC(=CC#C)C2=C1N=CS2 | C#CC=C1CC(C=O)c2ncsc21 | false | CCCC1CC(CC)C2CCCC12 | C=C1CCc2ncsc21 | 189.239 | 52.346 | 1.8459 | 3 | 0 | 20 | 29.96 |
CC(CCN)=C(C)N1SN=CC1=N | CC(CCN)=C(C)n1sncc1=N | false | CCCC(C)C(C)C1CCCC1C | N=c1cns[nH]1 | 198.295 | 54.1941 | 1.02377 | 5 | 2 | 27 | 67.69 |
CC1(CCC(N)C1)OC1=CSN=C1 | CC1(Oc2cnsc2)CCC(N)C1 | false | CC1CCC(C)(CC2CCCC2)C1 | c1nscc1OC1CCCC1 | 198.291 | 52.9734 | 1.7918 | 4 | 1 | 27 | 48.14 |
CCN(O)S(=O)(=O)C1=C(N)C=CN1 | CCN(O)S(=O)(=O)c1[nH]ccc1N | false | CCC(C)C(C)(C)C1CCCC1C | c1cc[nH]c1 | 205.239 | 46.5574 | -0.0033 | 4 | 3 | 24 | 99.42 |
OCC(=C)S(=O)(=O)NCC(=O)C#C | C#CC(=O)CNS(=O)(=O)C(=C)CO | false | CCC(C)CCC(C)(C)C(C)CC | 203.219 | 46.9883 | -1.3859 | 4 | 2 | 22 | 83.47 | |
NC1C2COC3=C(OC(O)=C3Cl)C12 | NC1C2COc3c(oc(O)c3Cl)C12 | false | CC1CC2C(CCC3C(C)C32)C1C | c1cc2c(o1)C1CC1CO2 | 201.609 | 45.0842 | 1.0717 | 4 | 2 | 21 | 68.62 |
CN=C(CN)NC1=CC(Cl)=C(C)N1 | CN=C(CN)Nc1cc(Cl)c(C)[nH]1 | false | CCC(CC)CC1CC(C)C(C)C1 | c1cc[nH]c1 | 200.673 | 56.5758 | 1.37542 | 2 | 3 | 26 | 66.2 |
CNC(C(C)C)C(C)S(=O)(=O)NN | CNC(C(C)C)C(C)S(=O)(=O)NN | true | CCC(C(C)C)C(C)C(C)(C)CC | 209.315 | 53.3906 | -0.588 | 4 | 3 | 32 | 84.22 | |
CN1C2CC(CCOC2=O)S1(=O)=O | CN1C2CC(CCOC2=O)S1(=O)=O | true | CC1CCCC2CC1C(C)C2(C)C | O=C1OCCC2CC1NS2(=O)=O | 205.235 | 44.4518 | -0.6642 | 4 | 0 | 24 | 63.68 |
N=CNC1=C(C=CS1)C1=CON=N1 | N=CNc1sccc1-c1conn1 | false | CCCC1CCCC1C1CCCC1 | c1cc(-c2conn2)cs1 | 194.219 | 50.0174 | 1.81707 | 5 | 2 | 19 | 74.8 |
CC1CCCC2=C1SC(=C2)C1CO1 | CC1CCCc2cc(C3CO3)sc21 | false | CC1CCCC2CC(C3CC3)CC12 | c1c(C2CO2)sc2c1CCCC2 | 194.299 | 54.365 | 3.2592 | 2 | 0 | 27 | 12.53 |
CC(C)(N)CNCC1=CSC=C1Cl | CC(C)(N)CNCc1cscc1Cl | false | CC1CCCC1CCCC(C)(C)C | c1ccsc1 | 218.753 | 59.3021 | 2.2284 | 3 | 2 | 28 | 38.05 |
CNC(=O)CC1=CC(CO)=C(N)S1 | CNC(=O)Cc1cc(CO)c(N)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccsc1 | 200.263 | 52.4249 | 0.1111 | 4 | 3 | 25 | 75.35 |
CNC1=NC2COC2CS(=O)(=O)N1 | CNC1=NC2COC2CS(=O)(=O)N1 | true | CCC1CC2CCC2CC(C)(C)C1 | O=S1(=O)CC2OCC2N=CN1 | 205.239 | 46.9452 | -1.7378 | 5 | 2 | 24 | 79.79 |
CN=C1SNC(CC=C(C)CO)=C1 | CN=c1cc(CC=C(C)CO)[nH]s1 | false | CCC(C)CCC1CCC(CC)C1 | N=c1cc[nH]s1 | 198.291 | 54.7035 | 1.0878 | 3 | 2 | 27 | 48.38 |
O=C1CCCC2N3CC(C13)S2(=O)=O | O=C1CCCC2N3CC(C13)S2(=O)=O | true | CC1CCCC2C3CC(C13)C2(C)C | O=C1CCCC2N3CC(C13)S2(=O)=O | 201.247 | 45.8478 | -0.4533 | 4 | 0 | 24 | 54.45 |
CC1(C)N=C2SNC=C2CC1C#C | C#CC1CC2=CNSC2=NC1(C)C | false | CCC1CC2CCCC2CC1(C)C | C1=C2CCCN=C2SN1 | 192.287 | 57.2637 | 1.9519 | 3 | 1 | 25 | 24.39 |
CCC1=CCC2=C(SC(N)=C2)C1=C | C=C1C(CC)=CCc2cc(N)sc21 | false | CCC1CCC2CC(C)CC2C1C | C=C1C=CCc2ccsc21 | 191.299 | 59.8434 | 3.236 | 2 | 1 | 26 | 26.02 |
C=CN1CCC=CCN(C=C)C1=S | C=CN1CC=CCCN(C=C)C1=S | false | CCC1CCCCCC(CC)C1C | S=C1NCC=CCCN1 | 194.303 | 60.161 | 2.1222 | 1 | 0 | 27 | 6.48 |
CC(CCC1=CNC(N)=C1Cl)C#C | C#CC(C)CCc1c[nH]c(N)c1Cl | false | CCC(C)CCC1CCC(C)C1C | c1cc[nH]c1 | 196.681 | 56.5331 | 2.4522 | 1 | 2 | 26 | 41.81 |
CC12CCCC1C2(O)S(=O)(=O)NO | CC12CCCC1C2(O)S(=O)(=O)NO | true | CCC(C)(C)C1(C)C2CCCC21C | C1CC2CC2C1 | 207.251 | 44.2398 | -0.1964 | 4 | 3 | 26 | 86.63 |
O=S1(=O)CC2CCOCC2(O1)C#C | C#CC12COCCC1CS(=O)(=O)O2 | false | CCC12CCCCC1CC(C)(C)C2 | O=S1(=O)CC2CCOCC2O1 | 202.231 | 45.3618 | -0.2451 | 4 | 0 | 23 | 52.6 |
CN(CCCN)C1=CC(=O)SN1C | CN(CCCN)c1cc(=O)sn1C | false | CCCCC(C)C1CC(C)CC1C | O=c1cc[nH]s1 | 201.295 | 56.5014 | 0.2318 | 5 | 1 | 28 | 51.26 |
CN(C(N)=S)C(=O)ON=CC(C)=C | C=C(C)C=NOC(=O)N(C)C(N)=S | false | CC(C)CCCC(C)C(C)C(C)C | 201.251 | 54.3354 | 0.8603 | 4 | 1 | 24 | 67.92 | |
O=C1NC2=C(OCC22NCC=C2)S1 | O=c1[nH]c2c(s1)OCC21C=CCN1 | false | CC1CC2CCC3(CCCC3)C2C1 | O=c1[nH]c2c(s1)OCC21C=CCN1 | 196.231 | 49.2554 | 0.1835 | 4 | 2 | 21 | 54.12 |
CC=C1CCC(N)=C(C)S(=O)(=O)C1 | CC=C1CCC(N)=C(C)S(=O)(=O)C1 | true | CCC1CCC(C)C(C)C(C)(C)C1 | C=C1CCC=CS(=O)(=O)C1 | 201.291 | 53.6652 | 1.3315 | 3 | 1 | 28 | 60.16 |
O=S1(=O)C2C3CC4(OCC1=C4)C2O3 | O=S1(=O)C2=CC3(CC4OC3C41)OC2 | false | CC1(C)C2CCC3(CC4CC3C41)C2 | O=S1(=O)C2=CC3(CC4OC3C41)OC2 | 200.215 | 42.7518 | -0.3926 | 4 | 0 | 21 | 52.6 |
CN1NS(=O)(=O)C(NCC1=N)C=C | C=CC1NCC(=N)N(C)NS1(=O)=O | false | CCC1CCC(C)C(C)CC1(C)C | N=C1CNCS(=O)(=O)NN1 | 204.255 | 49.5329 | -1.15483 | 4 | 3 | 25 | 85.29 |
COC=C1C2OCCC2OS1(=O)=O | COC=C1C2OCCC2OS1(=O)=O | true | CCCC1C2CCCC2CC1(C)C | C=C1C2OCCC2OS1(=O)=O | 206.219 | 43.2418 | -0.0083 | 5 | 0 | 23 | 61.83 |
CC1=CC2COC(C2O1)S(O)(=O)=O | CC1=CC2COC(S(=O)(=O)O)C2O1 | false | CC1CC2CCC(C(C)(C)C)C2C1 | C1=CC2COCC2O1 | 206.219 | 43.4086 | 0.1493 | 4 | 1 | 23 | 72.83 |
C=NNC(=S)NC(=O)CCN1CC1 | C=NNC(=S)NC(=O)CCN1CC1 | true | CCCC(C)CC(C)CCC1CC1 | C1CN1 | 200.267 | 54.4824 | -0.7016 | 4 | 2 | 25 | 56.5 |
CNC1=C(NC(N)=S)C(O)=C(C)O1 | CNc1oc(C)c(O)c1NC(N)=S | false | CCC1CC(C)C(C)C1CC(C)C | c1ccoc1 | 201.251 | 55.0646 | 0.99082 | 4 | 4 | 24 | 83.45 |
O=S1(=O)CCC2(CCC3CN23)CC1 | O=S1(=O)CCC2(CCC3CN32)CC1 | false | CC1(C)CCC2(CCC3CC32)CC1 | O=S1(=O)CCC2(CCC3CN32)CC1 | 201.291 | 50.3468 | 0.4118 | 3 | 0 | 28 | 37.15 |
NS(=O)(=O)C1(O)CC11CCN2CC12 | NS(=O)(=O)C1(O)CC12CCN1CC12 | false | CC(C)(C)C1(C)CC12CCC1CC12 | C1CC2(CC2)C2CN12 | 204.251 | 45.085 | -1.5585 | 4 | 2 | 25 | 83.4 |
CCC=CN1C(SC=C1C#N)=NO | CCC=Cn1c(C#N)csc1=NO | false | CCCCC1C(CC)CCC1CC | N=c1[nH]ccs1 | 195.247 | 49.9945 | 1.59188 | 5 | 1 | 22 | 61.31 |
CON(C(N)=S)C12CC1N1CC2C1 | CON(C(N)=S)C12CC1N1CC2C1 | true | CCC(C(C)C)C12CC1C1CC2C1 | C1C2C3CN(C3)C12 | 199.279 | 51.8324 | -0.4501 | 3 | 1 | 26 | 41.73 |
C1C2CN3C(COC12)C1=CSC=C31 | c1scc2c1C1COC3CC3CN21 | false | C1CC2C(C1)C1CC3CC3CCC21 | c1scc2c1C1COC3CC3CN21 | 193.271 | 52.253 | 2.0279 | 3 | 0 | 24 | 12.47 |
OC1C2C=COC2C2=C1C(O)=CS2 | Oc1csc2c1C(O)C1C=COC21 | false | CC1CCC2C3CCCC3C(C)C12 | C1=CC2Cc3ccsc3C2O1 | 196.227 | 47.3996 | 1.7019 | 4 | 2 | 21 | 49.69 |
CC(C#C)(C1CC1)C(=O)S(C)(=O)=O | C#CC(C)(C(=O)S(C)(=O)=O)C1CC1 | false | CCC(C)(C1CC1)C(C)C(C)(C)C | C1CC1 | 200.259 | 49.5148 | 0.6071 | 3 | 0 | 25 | 51.21 |
CS(=O)(=O)C1OCC2CNCC1N2 | CS(=O)(=O)C1OCC2CNCC1N2 | true | CC(C)(C)C1CCC2CCCC1C2 | C1NCC2COCC1N2 | 206.267 | 48.1652 | -1.6827 | 5 | 2 | 27 | 67.43 |
CC=C1C2=CSN=C2COC1=NN | CC=C1C(=NN)OCc2nscc21 | false | CCC1CCC2CCCC2C1CC | C=C1C(=N)OCc2nscc21 | 195.247 | 52.1764 | 1.3488 | 5 | 1 | 22 | 60.5 |
CN1CCC=C(CC2=CC=CS2)C1 | CN1CCC=C(Cc2cccs2)C1 | false | CC1CCCC(CC2CCCC2)C1 | C1=C(Cc2cccs2)CNCC1 | 193.315 | 58.22 | 2.5525 | 2 | 0 | 28 | 3.24 |
NC1CNC1C#CC(O)S(O)(=O)=O | NC1CNC1C#CC(O)S(=O)(=O)O | false | CC1CCC1CCC(C)C(C)(C)C | C1CNC1 | 206.223 | 45.0975 | -2.5049 | 5 | 4 | 23 | 112.65 |
CN(C)C1=NSC2=C1SN(C)C2=N | CN(C)c1nsc2c(=N)n(C)sc12 | false | CC(C)C1CCC2C(C)C(C)CC12 | N=c1[nH]sc2cnsc12 | 214.319 | 56.6497 | 1.24177 | 6 | 1 | 23 | 44.91 |
NS(=O)(=O)N1CC2CCC1C(=O)C2 | NS(=O)(=O)N1CC2CCC1C(=O)C2 | true | CC1CC2CCC1C(C(C)(C)C)C2 | O=C1CC2CCC1NC2 | 204.251 | 45.9492 | -0.7567 | 3 | 1 | 25 | 80.47 |
CCS(=O)(=O)N(N)C1CCCCC1 | CCS(=O)(=O)N(N)C1CCCCC1 | true | CCC(C)(C)C(C)C1CCCCC1 | C1CCCCC1 | 206.311 | 52.3602 | 0.8445 | 3 | 1 | 31 | 63.4 |
NC1C(NC(N)=S)C1C1NCC1O | NC(=S)NC1C(N)C1C1NCC1O | false | CC(C)CC1C(C)C1C1CCC1C | C1CC(C2CC2)N1 | 202.283 | 52.972 | -2.522 | 4 | 5 | 27 | 96.33 |
C=C1COC2=C(CC1=C)SC(=O)S2 | C=C1COc2sc(=O)sc2CC1=C | false | CC1CC2CCC(C)C(C)CC2C1 | C=C1COc2sc(=O)sc2CC1=C | 212.295 | 55.945 | 2.2171 | 4 | 0 | 21 | 26.3 |
N=C1SN=C2CC=CC#CC=NN12 | N=c1snc2n1N=CC#CC=CC2 | false | CC1CCC2CCCCCCCC12 | N=c1snc2n1N=CC#CC=CC2 | 190.231 | 50.4687 | 0.37367 | 5 | 1 | 19 | 54.03 |
CC1=C2OCCN=CN(O)C(S1)=C2 | Cc1sc2cc1OCCN=CN2O | false | CC1CC2CC1CCCCCC2C | C1=NCCOc2csc(c2)N1 | 198.247 | 52.1755 | 1.67282 | 5 | 1 | 23 | 45.06 |
CC1=CC(CO1)C1=CC(N)=C(N)S1 | CC1=CC(c2cc(N)c(N)s2)CO1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | C1=CC(c2cccs2)CO1 | 196.275 | 55.5938 | 1.9301 | 4 | 2 | 25 | 61.27 |
CNC1C2CC(C)S(=O)(=O)C1C2=O | CNC1C2CC(C)S(=O)(=O)C1C2=O | true | CCC1C2CC(C)C(C)(C)C1C2C | O=C1C2CCS(=O)(=O)C1C2 | 203.263 | 48.1315 | -0.6511 | 4 | 1 | 26 | 63.24 |
CN1C2C1C1=C(C2O)C(C=O)=CS1 | CN1C2c3scc(C=O)c3C(O)C21 | false | CCC1CCC2C1C(C)C1C(C)C21 | c1cc2c(s1)C1NC1C2 | 195.243 | 48.9583 | 0.9627 | 4 | 1 | 22 | 40.31 |
NN(C=O)C1=CN2C=CC(Cl)=C2C1 | NN(C=O)C1=Cn2ccc(Cl)c2C1 | false | CCC(C)C1CC2CCC(C)C2C1 | C1=Cn2cccc2C1 | 197.625 | 49.5094 | 0.8281 | 3 | 1 | 21 | 51.26 |
O=CC1=CCCC1OC1=NC=CS1 | O=CC1=CCCC1Oc1nccs1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(Oc2nccs2)CC1 | 195.243 | 49.911 | 1.8096 | 4 | 0 | 22 | 39.19 |
CC=CC(C)C1C2OCS(=O)(=O)C12 | CC=CC(C)C1C2OCS(=O)(=O)C21 | false | CCCC(C)C1C2CCC(C)(C)C21 | O=S1(=O)COC2CC21 | 202.275 | 49.9158 | 0.9681 | 3 | 0 | 27 | 43.37 |
C=CC1=NC2=C(NC3=C2CCN3)S1 | C=Cc1nc2c3c([nH]c2s1)NCC3 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2c3c([nH]c2s1)NCC3 | 191.259 | 56.2554 | 2.2354 | 3 | 2 | 22 | 40.71 |
NCC=CC1=C(O)SC2=C1N=CS2 | NCC=Cc1c(O)sc2scnc12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2ncsc2s1 | 212.299 | 57.2502 | 2.0353 | 5 | 2 | 21 | 59.14 |
S=C1NOC2OC=CC3(CN3)C2N1 | S=C1NOC2OC=CC3(CN3)C2N1 | true | CC1CCC2CCCC3(CC3)C2C1 | S=C1NOC2OC=CC3(CN3)C2N1 | 199.235 | 48.4891 | -1.0237 | 4 | 3 | 22 | 64.46 |
CC1CCC23CC12N(N)S(=O)(=O)C3 | CC1CCC23CC12N(N)S(=O)(=O)C3 | true | CC1CCC23CC(C)(C)C(C)C12C3 | O=S1(=O)CC23CCCC2(C3)N1 | 202.279 | 47.9922 | 0.0643 | 3 | 1 | 27 | 63.4 |
NC1=C(Cl)C2=C(CC3NCC23O)S1 | Nc1sc2c(c1Cl)C1(O)CNC1C2 | false | CC1CC2CC3CCC3(C)C2C1C | c1cc2c(s1)CC1NCC21 | 216.693 | 53.1329 | 0.6992 | 4 | 3 | 22 | 58.28 |
CN1C(C=C(C)C)=CC2=C1N=CS2 | CC(C)=Cc1cc2scnc2n1C | false | CC(C)CC1CC2CCCC2C1C | c1cc2scnc2[nH]1 | 192.287 | 57.916 | 3.058 | 3 | 0 | 25 | 17.82 |
CN=C1NCC(C=O)=C1NC(N)=S | CN=C1NCC(C=O)=C1NC(N)=S | true | CCC1CCC(CC)C1CC(C)C | N=C1C=CCN1 | 198.251 | 54.3728 | -1.0959 | 3 | 3 | 23 | 79.51 |
C1NC2CC1CC2OC1=NSC=N1 | c1nc(OC2CC3CNC2C3)ns1 | false | C1CCC(CC2CC3CCC2C3)C1 | c1nc(OC2CC3CNC2C3)ns1 | 197.263 | 48.8397 | 0.6673 | 5 | 1 | 24 | 47.04 |
OCC1COCOC2=C(N1)C=CS2 | OCC1COCOc2sccc2N1 | false | CCC1CCCCC2CCCC2C1 | c1cc2c(s1)OCOCCN2 | 201.247 | 50.2625 | 0.8874 | 5 | 2 | 24 | 50.72 |
N#CC=CNC1=CN2N=CSC2=C1 | N#CC=CNc1cc2scnn2c1 | false | CCCCCC1CC2CCCC2C1 | c1cc2scnn2c1 | 190.231 | 51.4447 | 1.84498 | 5 | 1 | 19 | 53.12 |
CC1CC(CN1)NCC1=CSN=N1 | CC1CC(NCc2csnn2)CN1 | false | CC1CCC(CCC2CCCC2)C1 | c1snnc1CNC1CCNC1 | 198.295 | 52.6184 | 0.3781 | 5 | 2 | 27 | 49.84 |
CC1=CC2=C(COC=CO1)SN=N2 | CC1=Cc2nnsc2COC=CO1 | false | CC1CCCCCC2CCCC2C1 | C1=COCc2snnc2C=CO1 | 196.231 | 48.574 | 1.9169 | 5 | 0 | 21 | 44.24 |
CC(C#C)C(C)(C=O)C1=NSC=C1 | C#CC(C)C(C)(C=O)c1ccsn1 | false | CCC(C)C(C)(CC)C1CCCC1 | c1cnsc1 | 193.271 | 53.527 | 1.869 | 3 | 0 | 24 | 29.96 |
CC1(NCCC1O)C1CNS1(=O)=O | CC1(C2CNS2(=O)=O)NCCC1O | false | CC1CCCC1(C)C1CCC1(C)C | O=S1(=O)NCC1C1CCCN1 | 206.267 | 47.742 | -1.5991 | 4 | 3 | 27 | 78.43 |
N=C(C1CS(=O)(=O)N1)N(C=O)C=O | N=C(C1CS(=O)(=O)N1)N(C=O)C=O | true | CCC(CC)C(C)C1CC(C)(C)C1 | O=S1(=O)CCN1 | 205.195 | 42.4042 | -2.11993 | 5 | 2 | 20 | 107.4 |
CC1NC2=NC(CC#CC1=O)=CS2 | CC1Nc2nc(cs2)CC#CC1=O | false | CC1CCCC2CCC(C2)CC1C | O=C1C#CCc2csc(n2)NC1 | 192.243 | 51.6857 | 1.0721 | 4 | 1 | 21 | 41.99 |
CC1C2N(NCCCS2(=O)=O)C1=O | CC1C(=O)N2NCCCS(=O)(=O)C12 | false | CC1C(C)C2C1CCCCC2(C)C | O=C1CC2N1NCCCS2(=O)=O | 204.251 | 46.2045 | -0.8861 | 4 | 1 | 25 | 66.48 |
OCCCC12CC(O)C(O1)S2(=O)=O | O=S1(=O)C2OC1(CCCO)CC2O | false | CCCCC12CC(C)C(C1)C2(C)C | O=S1(=O)C2CCC1O2 | 208.235 | 43.4674 | -1.0091 | 5 | 2 | 25 | 83.83 |
CC1CCC2=C(O)SN(N=C)C2=N1 | C=NN1SC(O)=C2CCC(C)N=C21 | false | CCC1CC(C)C2CCC(C)CC12 | C1=C2CCCN=C2NS1 | 197.263 | 54.7648 | 1.9162 | 5 | 1 | 24 | 48.19 |
CN1CC2C3OC(CCC13)S2(=O)=O | CN1CC2C3OC(CCC31)S2(=O)=O | false | CC1CC2C3CC(CCC13)C2(C)C | O=S1(=O)C2CCC3NCC1C3O2 | 203.263 | 47.0208 | -0.3975 | 4 | 0 | 26 | 46.61 |
CCOS(=O)(=O)CN(C)N=CC=O | CCOS(=O)(=O)CN(C)N=CC=O | true | CCCCC(C)CC(C)(C)CCC | 208.239 | 47.7318 | -0.5733 | 6 | 0 | 25 | 76.04 |
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