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=C(C=CS1)N(C)C | COc1sccc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.238 | 45.198 | 1.8227 | 3 | 0 | 21 | 12.47 |
CN1CC2CCN2NC1=S | CN1CC2CCN2NC1=S | true | CC1CC2CCC2CC1C | S=C1NCC2CCN2N1 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.51 |
O=CC1(CCS1(=O)=O)C=O | O=CC1(C=O)CCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCC1 | 162.166 | 33.2628 | -1.0585 | 4 | 0 | 16 | 68.28 |
C=C(C1CN1)C1=CC=NS1 | C=C(c1ccns1)C1CN1 | false | CC(C1CCCC1)C1CC1 | C=C(c1ccns1)C1CN1 | 152.222 | 42.9387 | 1.1281 | 3 | 1 | 18 | 34.83 |
CC(C)CC1=NC(N)=NS1 | CC(C)Cc1nc(N)ns1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 157.242 | 42.8634 | 1.3188 | 4 | 1 | 21 | 51.8 |
CC1(N)C=CC2=C1SN=C2 | CC1(N)C=Cc2cnsc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2cnsc2C1 | 152.222 | 42.6874 | 1.3438 | 3 | 1 | 18 | 38.91 |
OC1=C(CC#C)SNC1=O | C#CCc1s[nH]c(=O)c1O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 155.178 | 39.1415 | 0.3177 | 3 | 2 | 15 | 53.09 |
CC1N(CC1=O)S(N)(=O)=O | CC1C(=O)CN1S(N)(=O)=O | false | CC1CC(C(C)(C)C)C1C | O=C1CNC1 | 164.186 | 34.2822 | -1.5369 | 3 | 1 | 18 | 80.47 |
CC1COCOCS1(=O)=O | CC1COCOCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCOCOC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
CC1=CC(N)=C(S1)N1CC1 | Cc1cc(N)c(N2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(N2CC2)c1 | 154.238 | 45.6814 | 1.45872 | 3 | 1 | 20 | 29.03 |
NC(=S)NC1C2CCOC12 | NC(=S)NC1C2CCOC21 | false | CC(C)CC1C2CCCC21 | C1CC2CC2O1 | 158.226 | 41.5561 | -0.3931 | 2 | 2 | 20 | 47.28 |
CC1=NN=C(C)C(Cl)=C1N | Cc1nnc(C)c(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccnnc1 | 157.604 | 40.9284 | 1.32904 | 3 | 1 | 18 | 51.8 |
CCC1=COC(=O)C(Cl)=C1 | CCc1coc(=O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | O=c1cccco1 | 158.584 | 39.366 | 1.8556 | 2 | 0 | 17 | 30.21 |
O=C1CNCS(=O)(=O)C=C1 | O=C1C=CS(=O)(=O)CNC1 | false | CC1CCCC(C)(C)CC1 | O=C1C=CS(=O)(=O)CNC1 | 161.182 | 35.9365 | -0.9553 | 4 | 1 | 17 | 63.24 |
O=C1OC=C(CN2CC2)S1 | O=c1occ(CN2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1occ(CN2CC2)s1 | 157.194 | 38.132 | 0.5169 | 4 | 0 | 17 | 33.22 |
CC(C)(O)C1=C(O)SC=N1 | CC(C)(O)c1ncsc1O | false | CC1CCCC1C(C)(C)C | c1cscn1 | 159.21 | 39.0236 | 1.0761 | 4 | 2 | 19 | 53.35 |
ClC1=C(ON=NC1=N)C=C | C=Cc1onnc(=N)c1Cl | false | CCC1CCCC(C)C1C | N=c1cconn1 | 157.56 | 35.2537 | 0.84547 | 4 | 1 | 14 | 62.77 |
CCC1=CC2CN2C(=S)N1 | CCC1=CC2CN2C(=S)N1 | true | CCC1CC(C)C2CC2C1 | S=C1NC=CC2CN12 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.04 |
CS(=O)(=O)N(O)C1CC1N | CS(=O)(=O)N(O)C1CC1N | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 166.202 | 34.8497 | -1.2632 | 4 | 2 | 20 | 83.63 |
CNC1=CC2=C(OCC2)S1 | CNc1cc2c(s1)OCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)OCC2 | 155.222 | 43.0647 | 1.7247 | 3 | 1 | 19 | 21.26 |
CCC1=C(OC=O)C=NS1 | CCc1sncc1OC=O | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 38.184 | 1.2407 | 4 | 0 | 17 | 39.19 |
CC1=C(SC(=N1)C#C)C#N | C#Cc1nc(C)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 148.19 | 39.501 | 1.3045 | 3 | 0 | 14 | 36.68 |
CC(=C)C#CS(=O)(=O)C=O | C=C(C)C#CS(=O)(=O)C=O | false | CCC(C)(C)CCC(C)C | 158.178 | 38.2603 | 0.1284 | 3 | 0 | 16 | 51.21 | |
O=S1(=O)CC2CCC=C2O1 | O=S1(=O)CC2CCC=C2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2CCC=C2O1 | 160.194 | 35.6788 | 0.6403 | 3 | 0 | 18 | 43.37 |
CCN1SC(=O)C(C)=C1N | CCn1sc(=O)c(C)c1N | false | CCC1CC(C)C(C)C1C | O=c1cc[nH]s1 | 158.226 | 43.4024 | 0.82032 | 4 | 1 | 20 | 48.02 |
O=S1(=O)C=CC2=C1ON=C2 | O=S1(=O)C=Cc2cnoc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2cnoc21 | 157.15 | 32.7228 | 0.4326 | 4 | 0 | 13 | 60.17 |
NCC1=NC(C=C)=C(N)S1 | C=Cc1nc(CN)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.226 | 44.5088 | 0.827 | 4 | 2 | 19 | 64.93 |
CC(C)N(O)C(=S)NC=N | CC(C)N(O)C(=S)NC=N | true | CCCC(C)C(C)C(C)C | 161.23 | 43.2789 | 0.56757 | 3 | 3 | 21 | 59.35 | |
OCC(C=C)S(=O)(=O)C#N | C=CC(CO)S(=O)(=O)C#N | false | CCC(CC)C(C)(C)CC | 161.182 | 35.6036 | -0.57082 | 4 | 1 | 17 | 78.16 | |
CC(=C)C1=CN=C(CN)S1 | C=C(C)c1cnc(CN)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 154.238 | 44.7134 | 1.6349 | 3 | 1 | 20 | 38.91 |
COS(=O)(=O)CC(=C)C#N | C=C(C#N)CS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
CC(C1CC1)C1=CSC=N1 | CC(c1cscn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nc(CC2CC2)cs1 | 153.25 | 43.253 | 2.6566 | 2 | 0 | 21 | 12.89 |
CC1=C(C)C=C(CC=C)S1 | C=CCc1cc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 152.262 | 47.694 | 3.09344 | 1 | 0 | 22 | 0 |
CON=C(C=C)S(C)(=O)=O | C=CC(=NOC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.198 | 39.4848 | 0.1769 | 4 | 0 | 19 | 55.73 | |
CC1NC(C(C)=C)S1(=O)=O | C=C(C)C1NC(C)S1(=O)=O | false | CC(C)C1CC(C)C1(C)C | O=S1(=O)CNC1 | 161.226 | 40.1195 | 0.2526 | 3 | 1 | 21 | 46.17 |
COCCC1=C(N)SC=N1 | COCCc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 158.226 | 42.1064 | 0.9142 | 4 | 1 | 20 | 48.14 |
CC1CCC(N1)S(O)(=O)=O | CC1CCC(S(=O)(=O)O)N1 | false | CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 165.214 | 37.1683 | -0.0278 | 3 | 2 | 21 | 66.4 |
CC1(C)CC(=O)S(=O)(=O)C1 | CC1(C)CC(=O)S(=O)(=O)C1 | true | CC1CC(C)(C)CC1(C)C | O=C1CCCS1(=O)=O | 162.21 | 37.1918 | 0.3577 | 3 | 0 | 20 | 51.21 |
CCC(C)N1N=CSC1=O | CCC(C)n1ncsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ncs1 | 158.226 | 41.376 | 1.2758 | 4 | 0 | 20 | 34.89 |
CC(CO)=CNS(N)(=O)=O | CC(=CNS(N)(=O)=O)CO | false | CCC(C)CCC(C)(C)C | 166.202 | 37.0857 | -1.3244 | 3 | 3 | 20 | 92.42 | |
CN=C1NC(C)CS1(=O)=O | CN=C1NC(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1NCCS1(=O)=O | 162.214 | 39.7435 | -0.6213 | 3 | 1 | 20 | 58.53 |
CCS(=O)(=O)C(OC)C#C | C#CC(OC)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 162.21 | 39.0908 | 0.0268 | 3 | 0 | 20 | 43.37 | |
OCC1=C(C=NS1)[N+]([O-])=O | O=[N+]([O-])c1cnsc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 160.154 | 34.6912 | 0.5436 | 5 | 1 | 14 | 76.26 |
NC1=C(OC=C)OC=C1Cl | C=COc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.572 | 38.9554 | 2.0375 | 3 | 1 | 16 | 48.39 |
S=C1NC=CC#CC=NN1 | S=c1[nH]ccc#ccn[nH]1 | false | CC1CCCCCCCC1 | S=c1[nH]ccc#ccn[nH]1 | 151.194 | 39.0724 | 1.19207 | 2 | 2 | 15 | 44.47 |
CS(=O)(=O)N1CC(CO)C1 | CS(=O)(=O)N1CC(CO)C1 | true | CCC1CC(C(C)(C)C)C1 | C1CNC1 | 165.214 | 36.9926 | -1.1299 | 3 | 1 | 21 | 57.61 |
C=C1NC(=S)N(C=N)C1=C | C=c1[nH]c(=S)n(C=N)c1=C | false | CCC1C(C)CC(C)C1C | C=c1[nH]c(=S)[nH]c1=C | 153.21 | 44.0924 | -0.17854 | 3 | 2 | 17 | 44.57 |
CC1C=CCOCS1(=O)=O | CC1C=CCOCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
C=CC=NNS(=O)(=O)C=O | C=CC=NNS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 162.17 | 37.495 | -0.7322 | 4 | 1 | 16 | 75.6 | |
C#CC1=CC2=C(CCO2)S1 | C#Cc1cc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCO2 | 150.202 | 41.453 | 1.6643 | 2 | 0 | 16 | 9.23 |
CN(CC1=CSC=C1)N=C | C=NN(C)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.238 | 45.335 | 1.7955 | 3 | 0 | 20 | 15.6 |
NC1=CN=CC(Cl)=C1C#N | N#Cc1c(N)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 153.572 | 38.3744 | 1.18888 | 3 | 1 | 14 | 62.7 |
CC(=O)C(C)=CNC(N)=S | CC(=O)C(C)=CNC(N)=S | true | CC(C)CCC(C)C(C)C | 158.226 | 44.3591 | 0.3124 | 2 | 2 | 20 | 55.12 | |
C1CCN(C1)C1=CSC=N1 | c1nc(N2CCCC2)cs1 | false | C1CCC(C2CCCC2)C1 | c1nc(N2CCCC2)cs1 | 154.238 | 43.561 | 1.7433 | 3 | 0 | 20 | 16.13 |
CN1C(C)=CC(=O)S1(=O)=O | CC1=CC(=O)S(=O)(=O)N1C | false | CC1CC(C)C(C)(C)C1C | O=C1C=CNS1(=O)=O | 161.182 | 35.4468 | -0.308 | 3 | 0 | 17 | 54.45 |
CC#CC1=CSC(S1)=NO | CC#Cc1csc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1sccs1 | 171.246 | 42.0975 | 1.4709 | 4 | 1 | 15 | 32.59 |
COCC12CC1NC(=S)N2 | COCC12CC1NC(=S)N2 | true | CCCC12CC(C)CC1C2 | S=C1NC2CC2N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 33.29 |
CC1=C(C=NS1)C(=O)C#C | C#CC(=O)c1cnsc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 151.19 | 40.0145 | 1.26742 | 3 | 0 | 15 | 29.96 |
CCC(C)N1C=CSC1=N | CCC(C)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 156.254 | 43.1657 | 2.00007 | 3 | 1 | 22 | 28.78 |
CC1(C)C=CC2=CSC=C12 | CC1(C)C=Cc2cscc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2cscc2C1 | 150.246 | 46.379 | 3.0525 | 1 | 0 | 20 | 0 |
NC1C(N)C1C1=NC=CS1 | NC1C(N)C1c1nccs1 | false | CC1C(C)C1C1CCCC1 | c1csc(C2CC2)n1 | 155.226 | 40.8058 | -0.1051 | 4 | 2 | 19 | 64.93 |
CC1=CSC(=N1)C(O)C#C | C#CC(O)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.206 | 40.6438 | 1.11812 | 3 | 1 | 17 | 33.12 |
CC(O)C(=C)C1=NSC=C1 | C=C(c1ccsn1)C(C)O | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.222 | 42.8288 | 1.5371 | 3 | 1 | 19 | 33.12 |
C=CC=NN=C1OC=NS1 | C=CC=NN=c1ocns1 | false | CCCCCC1CCCC1 | N=c1ocns1 | 155.182 | 38.632 | 0.8086 | 5 | 0 | 15 | 50.75 |
CC1(CC1)N(C=C)C(N)=S | C=CN(C(N)=S)C1(C)CC1 | false | CCC(C(C)C)C1(C)CC1 | C1CC1 | 156.254 | 46.4604 | 1.228 | 1 | 1 | 22 | 29.26 |
C=CC1CC2=C(O1)SC=C2 | C=CC1Cc2ccsc2O1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)OCC2 | 152.218 | 42.636 | 2.2376 | 2 | 0 | 18 | 9.23 |
ClC1=C2NC(C3NC23)=C1Cl | Clc1c2[nH]c(c1Cl)C1NC21 | false | CC1C(C)C2CC1C1CC21 | c1cc2[nH]c1C1NC21 | 175.018 | 39.4304 | 2.0205 | 1 | 2 | 14 | 37.73 |
CNC1CC(=O)CS1(=O)=O | CNC1CC(=O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1CCS(=O)(=O)C1 | 163.198 | 36.2585 | -1.0805 | 4 | 1 | 19 | 63.24 |
CN1CCC1CS(O)(=O)=O | CN1CCC1CS(=O)(=O)O | false | CC1CCC1CC(C)(C)C | C1CNC1 | 165.214 | 37.4506 | -0.4217 | 3 | 1 | 21 | 57.61 |
CN=C1N=C(CO)SN1C | CN=c1nc(CO)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 159.214 | 38.4948 | -0.4956 | 5 | 1 | 19 | 50.41 |
CN1C=CN=C1S(C)(=O)=O | Cn1ccnc1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 160.198 | 36.3178 | -0.1764 | 4 | 0 | 18 | 51.96 |
NC1=CC(=O)C(=C)S1(=O)=O | C=C1C(=O)C=C(N)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1C(=O)C=CS1(=O)=O | 159.166 | 35.3372 | -0.7023 | 4 | 1 | 15 | 77.23 |
CC#CC1=C(SC=N1)C#N | CC#Cc1ncsc1C#N | false | CCCC1CCCC1CC | c1cscn1 | 148.19 | 39.381 | 1.38618 | 3 | 0 | 14 | 36.68 |
COC(=C)C1=C(O)N=CS1 | C=C(OC)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.194 | 39.8218 | 1.4658 | 4 | 1 | 17 | 42.35 |
CCC=C(C)C1=CC=CS1 | CCC=C(C)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.262 | 48.261 | 3.5614 | 1 | 0 | 22 | 0 |
CNN(C(N)=S)C(C)=CC | CC=C(C)N(NC)C(N)=S | false | CCC(C)C(CC)C(C)C | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 | |
O=S1(=O)CNN2C=NCC12 | O=S1(=O)CNN2C=NCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNN2C=NCC21 | 161.186 | 35.9085 | -1.4531 | 5 | 1 | 17 | 61.77 |
ON1C2C=CN=C2NC1=S | ON1C(=S)NC2=NC=CC21 | false | CC1CC2CCCC2C1C | S=C1NC2=NC=CC2N1 | 155.182 | 39.7222 | -0.1399 | 3 | 2 | 15 | 47.86 |
C1ON=C2SC=CN2N=C1 | C1=CN2N=CCON=C2S1 | false | C1CCC2CCCC2CC1 | C1=CN2N=CCON=C2S1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CCCCC1=C(N)C=CS1 | CCCCc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 155.266 | 47.3434 | 2.6729 | 2 | 1 | 23 | 26.02 |
OC1(CC2=CSN=C12)C#C | C#CC1(O)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 151.19 | 38.5478 | 0.52 | 3 | 1 | 15 | 33.12 |
NS(=O)(=O)C1CC(C1)C=O | NS(=O)(=O)C1CC(C=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 163.198 | 35.6832 | -0.7476 | 3 | 1 | 19 | 77.23 |
NC1=CNC(CC#C)=C1Cl | C#CCc1[nH]cc(N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 154.6 | 42.7521 | 1.426 | 1 | 2 | 17 | 41.81 |
C=CC1=CNC(=S)N2CC12 | C=CC1=CNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NC=CC2CN12 | 152.222 | 44.5077 | 0.6286 | 1 | 1 | 18 | 15.04 |
CN(C=O)C1=NSC(C)=N1 | Cc1nc(N(C)C=O)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 157.198 | 39.113 | 0.43912 | 4 | 0 | 17 | 46.09 |
NN=C1C=CC=CC=C1Cl | NN=c1cccccc1Cl | false | CCC1CCCCCC1C | N=c1cccccc1 | 154.6 | 41.2024 | 1.1144 | 2 | 1 | 17 | 38.38 |
CNC1=CS(=O)(=O)C2OC12 | CNC1=CS(=O)(=O)C2OC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2OC21 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 58.7 |
NC1CON2C1CS2(=O)=O | NC1CON2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2CCON21 | 164.186 | 33.3412 | -1.7271 | 4 | 1 | 18 | 72.63 |
NCC1(N)CCNS1(=O)=O | NCC1(N)CCNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCCN1 | 165.218 | 37.5123 | -2.0768 | 4 | 3 | 21 | 98.21 |
CC1(CS(N)(=O)=O)CC1N | CC1(CS(N)(=O)=O)CC1N | true | CC1CC1(C)CC(C)(C)C | C1CC1 | 164.23 | 38.6736 | -0.9878 | 3 | 2 | 22 | 86.18 |
CN(C)C1=C(CN)C=CS1 | CN(C)c1sccc1CN | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.254 | 46.5374 | 1.2728 | 3 | 1 | 22 | 29.26 |
CC1=CC(=C)C2=CSN=C12 | C=C1C=C(C)c2nscc21 | false | CC1CC(C)C2CCCC12 | C=C1C=Cc2nscc21 | 149.218 | 44.799 | 2.5732 | 2 | 0 | 17 | 12.89 |
CCCN1CCN(O)C1=S | CCCN1CCN(O)C1=S | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 160.242 | 42.9545 | 0.6881 | 2 | 1 | 22 | 26.71 |
NCCC=CC1=NSC=N1 | NCCC=Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
C1CC1C1=C2COC2=CS1 | c1sc(C2CC2)c2c1OC2 | false | C1CC1C1CCC2CCC21 | c1sc(C2CC2)c2c1OC2 | 152.218 | 40.626 | 2.5179 | 2 | 0 | 18 | 9.23 |
C=NNC1COCS1(=O)=O | C=NNC1COCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
CCC1=C(Cl)C(=N)N(C)S1 | CCc1sn(C)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 176.672 | 43.5327 | 1.78187 | 3 | 1 | 19 | 28.78 |
NC=CS(=O)(=O)NCC=C | C=CCNS(=O)(=O)C=CN | false | CCCCC(C)(C)CCC | 162.214 | 40.4469 | -0.4783 | 3 | 2 | 20 | 72.19 | |
NCC1NS(=O)(=O)C2OC12 | NCC1NS(=O)(=O)C2OC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)NCC2OC21 | 164.186 | 33.5589 | -2.0284 | 4 | 2 | 18 | 84.72 |
OS(=O)(=O)C1(CCC1)C#C | C#CC1(S(=O)(=O)O)CCC1 | false | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 160.194 | 36.9636 | 0.4301 | 2 | 1 | 18 | 54.37 |
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